3-tert-butyl-1H-pyrazole-4-carbonitrile
TL;DR: 3-tert-butyl-1H-pyrazole-4-carbonitrile (CAS 875554-79-3) is a chemical compound with molecular formula C8H11N3 and molecular weight 149.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyl-1H-pyrazole-4-carbonitrile
Also Known As: 3-tert-butyl-1H-pyrazole-4-carbonitrile, 3-(Tert-Butyl)Pyrazole-4-Carbonitrile, 5-tert-butyl-1H-pyrazole-4-carbonitrile, 3-t-butyl-4-cyanopyrazole, 3-tert-Butyl-4-cyano-1H-pyrazole
| Molecular Formula | C8H11N3 |
|---|---|
| Molecular Weight | 149.10 g/mol |
| LogP | 1.57888 |
| Topological Polar Surface Area | 52.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 149.09529 |
| Heavy Atoms | 11 |
| Complexity | 285.0212 |
Chemical Identifiers
| CAS Number | 875554-79-3 |
|---|---|
| SMILES | CC(C)(C)C1=C(C=NN1)C#N |
Product Overview
3-tert-butyl-1H-pyrazole-4-carbonitrile (CAS 875554-79-3), with molecular formula C8H11N3 and molecular weight 149.10 g/mol. IUPAC: 5-tert-butyl-1H-pyrazole-4-carbonitrile.
Chemical Property Profile of 3-tert-butyl-1H-pyrazole-4-carbonitrile
Property Insights of 3-tert-butyl-1H-pyrazole-4-carbonitrile
The XLogP value of 1.57888 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-tert-butyl-1H-pyrazole-4-carbonitrile. With a topological polar surface area (TPSA) of 52.47 Ų, 3-tert-butyl-1H-pyrazole-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-tert-butyl-1H-pyrazole-4-carbonitrile has 1 hydrogen bond donor(s) and 2 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-tert-butyl-1H-pyrazole-4-carbonitrile?
The CAS number of 3-tert-butyl-1H-pyrazole-4-carbonitrile is 875554-79-3.
What is the molecular formula of 3-tert-butyl-1H-pyrazole-4-carbonitrile?
The molecular formula of 3-tert-butyl-1H-pyrazole-4-carbonitrile is C8H11N3.
What is the molecular weight of 3-tert-butyl-1H-pyrazole-4-carbonitrile?
The molecular weight of 3-tert-butyl-1H-pyrazole-4-carbonitrile is 149.10 g/mol.
Where can I buy 3-tert-butyl-1H-pyrazole-4-carbonitrile?
You can request a quote for 3-tert-butyl-1H-pyrazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-tert-butyl-1H-pyrazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-tert-butyl-1H-pyrazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.