![4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid structure](/static/products/5050/5050-74-8.webp)
4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid
TL;DR: 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid (CAS 5050-74-8) is a chemical compound with molecular formula C20H17ClFN3O2 and molecular weight 385.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[3-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
Also Known As: 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid, 4-[10-(2-chloro-4-fluoro-phenyl)-6,8,9-triazabicyclo[5.3.0]deca-6,10-dien-8-yl]benzoic Acid, 4-[3-(2-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
| Molecular Formula | C20H17ClFN3O2 |
|---|---|
| Molecular Weight | 385.10 g/mol |
| LogP | 4.7782 |
| Topological Polar Surface Area | 67.15 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 385.09933 |
| Heavy Atoms | 27 |
| Complexity | 1014.81146 |
Chemical Identifiers
| CAS Number | 5050-74-8 |
|---|---|
| SMILES | C1CCNC2=C(C1)C(=NN2C3=CC=C(C=C3)C(=O)O)C4=C(C=C(C=C4)F)Cl |
Product Overview
4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid (CAS 5050-74-8), with molecular formula C20H17ClFN3O2 and molecular weight 385.10 g/mol. IUPAC: 4-[3-(2-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.
Chemical Property Profile of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid
Property Insights of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid
The XLogP value of 4.7782 indicates that 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.15 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid. Following Lipinski's Rule of Five, 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid has 2 hydrogen bond donor(s) and 3 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 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid?
The CAS number of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid is 5050-74-8.
What is the molecular formula of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid?
The molecular formula of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid is C20H17ClFN3O2.
What is the molecular weight of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid?
The molecular weight of 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid is 385.10 g/mol.
Where can I buy 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid?
You can request a quote for 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[3-(2-Chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-b]azepin-1(2H)-yl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.