C1%3dNNC%3dC1)
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| Other Sizes |
| Targets |
As a synthetic building block, this compound does not have a defined biological target. The pyrazole scaffold is a privileged structure in drug discovery, and the bromophenyl group allows for rapid diversification. Analogues derived from this intermediate have been reported as inhibitors of kinases (e.g., RAF, p38), cyclooxygenases, and other enzymes. The compound itself is not a drug candidate but a versatile precursor for synthesizing anti-inflammatory, anticancer, and antimicrobial agents.
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| ln Vitro |
No direct in vitro biological activity data have been reported for this compound, as it is a chemical intermediate. However, 3-arylpyrazoles with halogen substituents often show moderate to potent biological activities; for example, some derivatives have IC50 values against COX-2 in the low micromolar range. The compound is typically evaluated by its chemical purity and reactivity in coupling reactions rather than by bioassays.
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| ln Vivo |
No in vivo pharmacological data exist for this intermediate. Its biological effects would be investigated only after further functionalization to produce drug-like compounds. In animal models, related pyrazole analogues have demonstrated oral efficacy in inflammation and cancer models, but such data are not relevant to the title compound.
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| Enzyme Assay |
Not applicable as the compound is a synthetic intermediate. For pyrazole-based drug candidates, enzyme assays are performed using purified COX-2 or kinases in Tris-HCl buffer (pH 7.4) with appropriate cofactors. Incubations are carried out at 37°C for 30 minutes, and product formation is measured spectrophotometrically. IC50 values are derived from 8-point dose-response curves, with standard inhibitors as controls.
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| Cell Assay |
Cell-based assays on final derivatives involve seeding cancer or inflammatory cell lines (e.g., HeLa, RAW 264.7) in 96-well plates, treating with serial dilutions for 48 hours, and measuring viability or PGE2 production using MTT or ELISA. EC50 or IC50 values are calculated, and selectivity is assessed against non-target cells. The intermediate itself is not tested in such assays.
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| Animal Protocol |
In vivo studies are conducted on the final compounds after cross-coupling. Typical protocols include oral administration to mice at 5–30 mg/kg in 0.5% methylcellulose, with efficacy evaluated in xenograft or edema models over 1–3 weeks. Blood and tumor tissues are collected for PK and PD analysis. No such data exist for the bromopyrazole intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not reported for this intermediate. Based on its molecular weight and logP (~2.3), it is moderately lipophilic and permeable. The bromine atom is metabolically stable but may be displaced by thiols in vivo. The compound should be stored at room temperature in a dry, dark container. For long-term storage, 2–8°C is recommended to prevent decomposition.
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| Toxicity/Toxicokinetics |
No toxicological data are available. As a brominated heterocycle, it may be a skin and eye irritant. Use standard safety equipment (gloves, goggles, fume hood). If the compound is used to synthesize drug candidates, full genotoxicity and repeated-dose toxicity studies would be required before clinical trials.
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| Additional Infomation |
This compound is a research chemical used primarily as a building block in medicinal chemistry and organic synthesis. It is not an approved drug and has no clinical trial history. Its key application is in the generation of diversified pyrazole libraries via cross-coupling, with potential applications in oncology, inflammation, and infectious diseases. Typical purity is ≥97% by HPLC. Storage at room temperature is acceptable; avoid prolonged exposure to light and air.
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| Molecular Formula |
C9H7N2BR
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|---|---|
| Molecular Weight |
223.06928
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| Exact Mass |
221.979
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| CAS # |
73387-46-9
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| PubChem CID |
2735614
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| Appearance |
Typically exists as solids at room temperature
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| Density |
1.6±0.1 g/cm3
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| Boiling Point |
388.9±17.0 °C at 760 mmHg
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| Melting Point |
132-136ºC
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| Flash Point |
189.0±20.9 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.636
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| LogP |
3.13
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
12
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| Complexity |
143
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC1=CC=C(C=C1)C1=NNC=C1
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| InChi Key |
LXDGTEBHVOKDLE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
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| Chemical Name |
5-(4-bromophenyl)-1H-pyrazole
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| HS Tariff Code |
2934.99.9297
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.4829 mL | 22.4145 mL | 44.8290 mL | |
| 5 mM | 0.8966 mL | 4.4829 mL | 8.9658 mL | |
| 10 mM | 0.4483 mL | 2.2414 mL | 4.4829 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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