1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester
TL;DR: 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester (CAS 98477-12-4) is a chemical compound with molecular formula C11H15N3O2 and molecular weight 221.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-tert-butyl-5-cyanopyrazole-4-carboxylate
Also Known As: Ethyl 1-(tert-butyl)-5-cyano-1H-pyrazole-4-carboxylate, ethyl 1-tert-butyl-5-cyanopyrazole-4-carboxylate, 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester, Ethyl 5-cyano-1-(1,1-dimethylethyl)-1H-pyrazole-4-carboxylate, ethyl 1-tert-butyl-5-cyano-1H-pyrazole-4-carboxylate
| Molecular Formula | C11H15N3O2 |
|---|---|
| Molecular Weight | 221.12 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 67.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 221.11642 |
| Heavy Atoms | 16 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 98477-12-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(N=C1)C(C)(C)C)C#N |
| InChIKey | LAGPFWNCTYDVGM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester (CAS 98477-12-4), with molecular formula C11H15N3O2 and molecular weight 221.12 g/mol. IUPAC: ethyl 1-tert-butyl-5-cyanopyrazole-4-carboxylate.
Chemical Property Profile of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester
Property Insights of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester. The TPSA of 67.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester. Following Lipinski's Rule of Five, 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester has 0 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 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester?
The CAS number of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester is 98477-12-4.
What is the molecular formula of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester?
The molecular formula of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester is C11H15N3O2.
What is the molecular weight of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester?
The molecular weight of 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester is 221.12 g/mol.
Where can I buy 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester?
You can request a quote for 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(1,1-dimethylethyl)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.