methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate
TL;DR: methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate (CAS 61043-18-3) is a chemical compound with molecular formula C7H7N3O2 and molecular weight 165.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate
Also Known As: methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate, 1H-Pyrazole-4-carboxylic acid, 3-(cyanomethyl)-, methyl ester, 3-(cyano-methyl)-2H-pyrazole-4-carboxylic acid methyl ester
| Molecular Formula | C7H7N3O2 |
|---|---|
| Molecular Weight | 165.05 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 78.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 165.05383 |
| Heavy Atoms | 12 |
| Complexity | 220.0 |
Chemical Identifiers
| CAS Number | 61043-18-3 |
|---|---|
| SMILES | COC(=O)C1=C(NN=C1)CC#N |
| InChIKey | JQGURSRHQYKAPV-UHFFFAOYSA-N |
Product Overview
methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate (CAS 61043-18-3), with molecular formula C7H7N3O2 and molecular weight 165.05 g/mol. IUPAC: methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate.
Chemical Property Profile of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate
Property Insights of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate
The XLogP value of -0.2 indicates that methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 78.8 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate. Following Lipinski's Rule of Five, methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate has 1 hydrogen bond donor(s) and 4 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 methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate?
The CAS number of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate is 61043-18-3.
What is the molecular formula of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate?
The molecular formula of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate is C7H7N3O2.
What is the molecular weight of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate?
The molecular weight of methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate is 165.05 g/mol.
Where can I buy methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate?
You can request a quote for methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 5-(cyanomethyl)-1H-pyrazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.