5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
TL;DR: 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile (CAS 698367-00-9) is a chemical compound with molecular formula C12H10ClN3 and molecular weight 231.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(chloromethyl)-3-methyl-1-phenylpyrazole-4-carbonitrile
Also Known As: 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile, 5-(chloromethyl)-3-methyl-1-phenylpyrazole-4-carbonitrile, 5-chloromethyl-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
| Molecular Formula | C12H10ClN3 |
|---|---|
| Molecular Weight | 231.06 g/mol |
| LogP | 2.7912 |
| Topological Polar Surface Area | 41.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 231.05632 |
| Heavy Atoms | 16 |
| Complexity | 537.3818 |
Chemical Identifiers
| CAS Number | 698367-00-9 |
|---|---|
| SMILES | CC1=NN(C(=C1C#N)CCl)C2=CC=CC=C2 |
Product Overview
5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile (CAS 698367-00-9), with molecular formula C12H10ClN3 and molecular weight 231.06 g/mol. IUPAC: 5-(chloromethyl)-3-methyl-1-phenylpyrazole-4-carbonitrile.
Chemical Property Profile of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
Property Insights of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
The XLogP value of 2.7912 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile. With a topological polar surface area (TPSA) of 41.61 Ų, 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile has 0 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 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile?
The CAS number of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile is 698367-00-9.
What is the molecular formula of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile?
The molecular formula of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile is C12H10ClN3.
What is the molecular weight of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile?
The molecular weight of 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile is 231.06 g/mol.
Where can I buy 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile?
You can request a quote for 5-(chloromethyl)-3-methyl-1-phenyl-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 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.