4R-0657
TL;DR: 4R-0657 (CAS 477712-93-9) is a chemical compound with molecular formula C21H21N5O3S and molecular weight 423.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-[5-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
Also Known As: 4R-0657, ethyl 1-(5-{[(benzoylamino)carbothioyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate, ethyl 1-[5-(benzoylcarbamothioylamino)pyridin-2-yl]-3,5-dimethylpyrazole-4-carboxylate, ethyl 3,5-dimethyl-1-(5-{[(phenylformamido)methanethioyl]amino}pyridin-2-yl)-1H-pyrazole-4-carboxylate, Ethyl 1-[5-(benzoylthiocarbamoylamino)pyridin-2-yl]-3,5-dimethyl-pyrazole-4-carboxylate
| Molecular Formula | C21H21N5O3S |
|---|---|
| Molecular Weight | 423.14 g/mol |
| LogP | 3.18764 |
| Topological Polar Surface Area | 98.14 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 423.1365 |
| Heavy Atoms | 30 |
| Complexity | 1078.0262 |
Chemical Identifiers
| CAS Number | 477712-93-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(N=C1C)C2=NC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3)C |
Product Overview
4R-0657 (CAS 477712-93-9), with molecular formula C21H21N5O3S and molecular weight 423.14 g/mol. IUPAC: ethyl 1-[5-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
Chemical Property Profile of 4R-0657
Property Insights of 4R-0657
The XLogP value of 3.18764 indicates that 4R-0657 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.14 Ų falls within the moderate polarity range, balancing permeability and solubility for 4R-0657. Following Lipinski's Rule of Five, 4R-0657 has 2 hydrogen bond donor(s) and 6 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 4R-0657?
The CAS number of 4R-0657 is 477712-93-9.
What is the molecular formula of 4R-0657?
The molecular formula of 4R-0657 is C21H21N5O3S.
What is the molecular weight of 4R-0657?
The molecular weight of 4R-0657 is 423.14 g/mol.
Where can I buy 4R-0657?
You can request a quote for 4R-0657 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4R-0657?
Yes, KEHONG BIO provides custom synthesis services for 4R-0657 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.