A3101/0131311
TL;DR: A3101/0131311 (CAS 587009-44-7) is a chemical compound with molecular formula C17H13F3N4O2 and molecular weight 362.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
Also Known As: A3101/0131311, 2-methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile, 2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
| Molecular Formula | C17H13F3N4O2 |
|---|---|
| Molecular Weight | 362.10 g/mol |
| LogP | 2.2015 |
| Topological Polar Surface Area | 90.68 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 362.09906 |
| Heavy Atoms | 26 |
| Complexity | 1025.003 |
Chemical Identifiers
| CAS Number | 587009-44-7 |
|---|---|
| SMILES | CC1=C(C(C(=O)N1)(C2=C(NN(C2=O)C3=CC=CC=C3)C)C(F)(F)F)C#N |
Product Overview
A3101/0131311 (CAS 587009-44-7), with molecular formula C17H13F3N4O2 and molecular weight 362.10 g/mol. IUPAC: 2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
Chemical Property Profile of A3101/0131311
Property Insights of A3101/0131311
The XLogP value of 2.2015 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A3101/0131311. The TPSA of 90.68 Ų falls within the moderate polarity range, balancing permeability and solubility for A3101/0131311. Following Lipinski's Rule of Five, A3101/0131311 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 A3101/0131311?
The CAS number of A3101/0131311 is 587009-44-7.
What is the molecular formula of A3101/0131311?
The molecular formula of A3101/0131311 is C17H13F3N4O2.
What is the molecular weight of A3101/0131311?
The molecular weight of A3101/0131311 is 362.10 g/mol.
Where can I buy A3101/0131311?
You can request a quote for A3101/0131311 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3101/0131311?
Yes, KEHONG BIO provides custom synthesis services for A3101/0131311 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.