1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester
TL;DR: 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester (CAS 96722-79-1) is a chemical compound with molecular formula C21H16F3N3O6 and molecular weight 463.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-O-ethyl 3-O-methyl 5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate
Also Known As: 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester, Ethyl Methyl 5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate, 4-ethyl 3-methyl 5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,4-dicarboxylate, 4-O-ethyl 3-O-methyl 5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate
| Molecular Formula | C21H16F3N3O6 |
|---|---|
| Molecular Weight | 463.10 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 463.09912 |
| Heavy Atoms | 33 |
| Complexity | 723.0 |
Chemical Identifiers
| CAS Number | 96722-79-1 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(N=C1C(=O)OC)C2=CC=CC(=C2)C(F)(F)F)C3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | QDSJDYZXJLSAEP-UHFFFAOYSA-N |
Product Overview
1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester (CAS 96722-79-1), with molecular formula C21H16F3N3O6 and molecular weight 463.10 g/mol. IUPAC: 4-O-ethyl 3-O-methyl 5-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate.
Chemical Property Profile of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester
Property Insights of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester
The XLogP value of 4.7 indicates that 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester. Following Lipinski's Rule of Five, 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester has 0 hydrogen bond donor(s) and 10 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-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester?
The CAS number of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester is 96722-79-1.
What is the molecular formula of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester?
The molecular formula of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester is C21H16F3N3O6.
What is the molecular weight of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester?
The molecular weight of 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester is 463.10 g/mol.
Where can I buy 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester?
You can request a quote for 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl 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-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1H-Pyrazole-3,4-dicarboxylic acid, 5-(4-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)-, ethyl methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.