CTK5H8896
TL;DR: CTK5H8896 (CAS 96722-77-9) is a chemical compound with molecular formula C21H16ClF3N2O4 and molecular weight 452.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-O-ethyl 3-O-methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrazole-3,4-dicarboxylate
Also Known As: 1H-Pyrazole-3,4-dicarboxylic acid, 1-(3-(trifluoromethyl)-4-chlorophenyl)-5-phenyl-, ethyl methyl ester, Ethyl Methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenyl-pyrazole-3,4-dicarboxylate, 4-Ethyl 3-methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenyl-1H-pyrazole-3,4-dicarboxylate, 4-O-ethyl 3-O-methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrazole-3,4-dicarboxylate, METHYL ETHYL 1-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]-5-PHENYL-PYRAZOLE-3,4-DICARBOXYLATE
| Molecular Formula | C21H16ClF3N2O4 |
|---|---|
| Molecular Weight | 452.08 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 70.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 452.07507 |
| Heavy Atoms | 31 |
| Complexity | 645.0 |
Chemical Identifiers
| CAS Number | 96722-77-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(N(N=C1C(=O)OC)C2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CC=C3 |
| InChIKey | ORFZGQYJDMUVGL-UHFFFAOYSA-N |
Product Overview
CTK5H8896 (CAS 96722-77-9), with molecular formula C21H16ClF3N2O4 and molecular weight 452.08 g/mol. IUPAC: 4-O-ethyl 3-O-methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrazole-3,4-dicarboxylate.
Chemical Property Profile of CTK5H8896
Property Insights of CTK5H8896
The XLogP value of 5.5 indicates that CTK5H8896 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.4 Ų falls within the moderate polarity range, balancing permeability and solubility for CTK5H8896. Following Lipinski's Rule of Five, CTK5H8896 has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CTK5H8896?
The CAS number of CTK5H8896 is 96722-77-9.
What is the molecular formula of CTK5H8896?
The molecular formula of CTK5H8896 is C21H16ClF3N2O4.
What is the molecular weight of CTK5H8896?
The molecular weight of CTK5H8896 is 452.08 g/mol.
Where can I buy CTK5H8896?
You can request a quote for CTK5H8896 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK5H8896?
Yes, KEHONG BIO provides custom synthesis services for CTK5H8896 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.