3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate
TL;DR: 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate (CAS 71401-58-6) is a chemical compound with molecular formula C12H12N2O6S and molecular weight 312.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Also Known As: EINECS 275-365-4, 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate, 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid, 2-[3-(Ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid, 1H-Pyrazole-3-carboxylicacid, 4,5-dihydro-5-oxo-1-(2-sulfophenyl)-, 3-ethyl ester
| Molecular Formula | C12H12N2O6S |
|---|---|
| Molecular Weight | 312.04 g/mol |
| LogP | 0.5891 |
| Topological Polar Surface Area | 113.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 312.0416 |
| Heavy Atoms | 21 |
| Complexity | 725.0181 |
Chemical Identifiers
| CAS Number | 71401-58-6 |
|---|---|
| SMILES | CCOC(=O)C1=NN(C(=O)C1)C2=CC=CC=C2S(=O)(=O)O |
Product Overview
3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate (CAS 71401-58-6), with molecular formula C12H12N2O6S and molecular weight 312.04 g/mol. IUPAC: 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid.
Chemical Property Profile of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate
Property Insights of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate
The XLogP value of 0.5891 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate. The TPSA of 113.34 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate. Following Lipinski's Rule of Five, 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate has 1 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 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate?
The CAS number of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate is 71401-58-6.
What is the molecular formula of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate?
The molecular formula of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate is C12H12N2O6S.
What is the molecular weight of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate?
The molecular weight of 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate is 312.04 g/mol.
Where can I buy 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate?
You can request a quote for 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethyl 4,5-dihydro-5-oxo-1-(2-sulphophenyl)-1H-pyrazole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.