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| Other Sizes |
| Targets |
1,3,5-Trimethylpyrazole does not have a specific biological target but is used as a chemical intermediate and a research tool. Pyrazole derivatives are known to exhibit a wide range of biological activities, including anti-inflammatory, antimicrobial, anticancer, and analgesic effects, which are mediated through interactions with various enzymes and receptors. However, 1,3,5-trimethylpyrazole itself is primarily used as a synthetic building block, and its biological activity has not been extensively characterized. The compound's methyl groups may influence its binding to target proteins and its pharmacokinetic properties when incorporated into more complex molecules.
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| ln Vitro |
In vitro studies on 1,3,5-trimethylpyrazole are limited, as the compound is primarily used as a chemical intermediate rather than as a biologically active compound. However, pyrazole derivatives have been studied for their ability to inhibit various enzymes, including cyclooxygenase (COX), lipoxygenase (LOX), and phosphodiesterases. 1,3,5-Trimethylpyrazole may serve as a scaffold for the development of COX inhibitors or other enzyme inhibitors, but its direct biological activity has not been reported. The compound's chemical reactivity, including its ability to undergo electrophilic substitution reactions, has been characterized, and it is used as a model compound for studying the chemistry of substituted pyrazoles.
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| ln Vivo |
In vivo studies on 1,3,5-trimethylpyrazole are not available, as the compound is not used as a therapeutic agent. The compound's safety and toxicity have not been extensively evaluated, as it is primarily used as a chemical intermediate in laboratory settings. As with all chemicals, appropriate safety precautions should be taken when handling 1,3,5-trimethylpyrazole, including the use of personal protective equipment and working in a well-ventilated fume hood.
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| Enzyme Assay |
For in vitro chemical synthesis, 1,3,5-trimethylpyrazole is used as a starting material for the preparation of various derivatives. The compound can be functionalized at the methyl groups or at the ring positions to introduce additional substituents. Typical reactions include halogenation, nitration, sulfonation, and coupling reactions. The compound is dissolved in an appropriate solvent (e.g., dichloromethane, acetonitrile, or DMF) and reacted with the desired reagent under controlled conditions. The reaction progress is monitored by TLC or HPLC, and the product is purified by column chromatography, recrystallization, or distillation. The purity and identity of the product are confirmed by NMR, mass spectrometry, and elemental analysis.
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| ADME/Pharmacokinetics |
1,3,5-Trimethylpyrazole has a molecular weight of 110.15-110.16 g/mol and a molecular formula of C₆H₁₀N₂. It is a solid at room temperature with a melting point of approximately 30-35°C. The compound is soluble in organic solvents such as ethanol, methanol, dichloromethane, and acetonitrile, and it is sparingly soluble in water. The compound should be stored refrigerated (0-10°C) to maintain its stability.
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| Toxicity/Toxicokinetics |
1,3,5-Trimethylpyrazole is generally considered to be of low toxicity, but comprehensive toxicological data are not available. The compound is not intended for human therapeutic use and should be handled with appropriate safety precautions. As with all chemicals, exposure to 1,3,5-trimethylpyrazole should be minimized, and the compound should be used in a well-ventilated area with appropriate personal protective equipment.
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| Additional Infomation |
1,3,5-Trimethyl-1H-pyrazole is a type of pyrazole compound.
1,3,5-Trimethylpyrazole is a research-use only compound and is used as a building block in chemical synthesis. It is also known as 1,3,5-trimethyl-1H-pyrazole. The compound has a molecular formula of C₆H₁₀N₂ and a molecular weight of 110.15-110.16 g/mol. 1,3,5-Trimethylpyrazole is a substituted pyrazole with methyl groups at the 1, 3, and 5 positions of the pyrazole ring. The compound is available from various chemical suppliers with purities typically ≥97%. Storage recommendations include keeping the compound in a tightly sealed container, protected from light and moisture, at 0-10°C (refrigerated). |
| Molecular Formula |
C6H10N2
|
|---|---|
| Molecular Weight |
110.157
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| Exact Mass |
110.084
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| CAS # |
1072-91-9
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| PubChem CID |
14081
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| Appearance |
<38°C Solid Powder,>41°C Liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
159.1±9.0 °C at 760 mmHg
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| Melting Point |
38-41 °C(lit.)
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| Flash Point |
50.0±18.7 °C
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| Vapour Pressure |
3.3±0.3 mmHg at 25°C
|
| Index of Refraction |
1.515
|
| LogP |
1.09
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| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
8
|
| Complexity |
82.6
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=NN(C)C(=C1)C
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| InChi Key |
HNOQAFMOBRWDKQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
|
| Chemical Name |
1,3,5-trimethylpyrazole
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| HS Tariff Code |
2934.99.9001
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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) |
H2O : ~100 mg/mL (~907.77 mM)
DMSO : ~100 mg/mL (~907.77 mM) |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.69 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (22.69 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (22.69 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 9.0777 mL | 45.3885 mL | 90.7771 mL | |
| 5 mM | 1.8155 mL | 9.0777 mL | 18.1554 mL | |
| 10 mM | 0.9078 mL | 4.5389 mL | 9.0777 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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