3(5)-Methyl-5(3)-t-butylpyrazole
TL;DR: 3(5)-Methyl-5(3)-t-butylpyrazole (CAS 96440-80-1) is a chemical compound with molecular formula C8H14N2 and molecular weight 138.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-tert-butyl-5-methyl-1H-pyrazole
Also Known As: 3-(tert-Butyl)-5-methyl-1H-pyrazole, 3-tert-butyl-5-methyl-1H-pyrazole, 3(5)-Methyl-5(3)-t-butylpyrazole, 3-methyl-5-tert-butyl-2H-pyrazole, 5-t-butyl-3-methylpyrazole
| Molecular Formula | C8H14N2 |
|---|---|
| Molecular Weight | 138.12 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 28.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 138.11569 |
| Heavy Atoms | 10 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 96440-80-1 |
|---|---|
| SMILES | CC1=CC(=NN1)C(C)(C)C |
| InChIKey | CUJNZTKYZLLKBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3(5)-Methyl-5(3)-t-butylpyrazole (CAS 96440-80-1), with molecular formula C8H14N2 and molecular weight 138.12 g/mol. IUPAC: 3-tert-butyl-5-methyl-1H-pyrazole.
Chemical Property Profile of 3(5)-Methyl-5(3)-t-butylpyrazole
Property Insights of 3(5)-Methyl-5(3)-t-butylpyrazole
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3(5)-Methyl-5(3)-t-butylpyrazole. With a topological polar surface area (TPSA) of 28.7 Ų, 3(5)-Methyl-5(3)-t-butylpyrazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3(5)-Methyl-5(3)-t-butylpyrazole has 1 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3(5)-Methyl-5(3)-t-butylpyrazole?
The CAS number of 3(5)-Methyl-5(3)-t-butylpyrazole is 96440-80-1.
What is the molecular formula of 3(5)-Methyl-5(3)-t-butylpyrazole?
The molecular formula of 3(5)-Methyl-5(3)-t-butylpyrazole is C8H14N2.
What is the molecular weight of 3(5)-Methyl-5(3)-t-butylpyrazole?
The molecular weight of 3(5)-Methyl-5(3)-t-butylpyrazole is 138.12 g/mol.
Where can I buy 3(5)-Methyl-5(3)-t-butylpyrazole?
You can request a quote for 3(5)-Methyl-5(3)-t-butylpyrazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3(5)-Methyl-5(3)-t-butylpyrazole?
Yes, KEHONG BIO provides custom synthesis services for 3(5)-Methyl-5(3)-t-butylpyrazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.