4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
TL;DR: 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone (CAS 1700-05-6) is a chemical compound with molecular formula C12H9F3N2O2 and molecular weight 270.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
Also Known As: Teriflunomide, 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone, 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one, BAS 00341444
| Molecular Formula | C12H9F3N2O2 |
|---|---|
| Molecular Weight | 270.06 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 49.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 270.0616 |
| Heavy Atoms | 19 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 1700-05-6 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C(F)(F)F |
| InChIKey | XJJDGTPFEFAAMV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone (CAS 1700-05-6), with molecular formula C12H9F3N2O2 and molecular weight 270.06 g/mol. IUPAC: 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.
Chemical Property Profile of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
Property Insights of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone. With a topological polar surface area (TPSA) of 49.4 Ų, 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone 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 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone?
The CAS number of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone is 1700-05-6.
What is the molecular formula of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone?
The molecular formula of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone is C12H9F3N2O2.
What is the molecular weight of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone?
The molecular weight of 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone is 270.06 g/mol.
Where can I buy 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone?
You can request a quote for 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone?
Yes, KEHONG BIO provides custom synthesis services for 4-Trifluoroacetyl-3-methyl-1-phenyl-5-pyrazolone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.