ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate
TL;DR: ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate (CAS 133863-84-0) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-amino-3-benzylsulfanyl-1H-pyrazole-4-carboxylate
Also Known As: ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate, ethyl 5-amino-3-benzylsulfanyl-1H-pyrazole-4-carboxylate, AN-646/40796731, ethyl 5-amino-3-(phenylmethylthio)pyrazole-4-carboxylate, 1h-pyrazole-4-carboxylic acid,3-amino-5-[(phenylmethyl)thio]-,ethyl ester
| Molecular Formula | C13H15N3O2S |
|---|---|
| Molecular Weight | 277.09 g/mol |
| LogP | 2.4609 |
| Topological Polar Surface Area | 81.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.0885 |
| Heavy Atoms | 19 |
| Complexity | 554.2709 |
Chemical Identifiers
| CAS Number | 133863-84-0 |
|---|---|
| SMILES | CCOC(=O)C1=C(NN=C1SCC2=CC=CC=C2)N |
Product Overview
ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate (CAS 133863-84-0), with molecular formula C13H15N3O2S and molecular weight 277.09 g/mol. IUPAC: ethyl 5-amino-3-benzylsulfanyl-1H-pyrazole-4-carboxylate.
Chemical Property Profile of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate
Property Insights of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate
The XLogP value of 2.4609 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate. The TPSA of 81.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate. Following Lipinski's Rule of Five, ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate has 2 hydrogen bond donor(s) and 5 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 ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate?
The CAS number of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate is 133863-84-0.
What is the molecular formula of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate?
The molecular formula of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate is C13H15N3O2S.
What is the molecular weight of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate?
The molecular weight of ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate is 277.09 g/mol.
Where can I buy ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate?
You can request a quote for ethyl 5-amino-3-(benzylsulfanyl)-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 ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 5-amino-3-(benzylsulfanyl)-1H-pyrazole-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.