4-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol

• ChemBase ID: 115639
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: c1(c(c(n(n1)c1ccccc1)O)Cl)C(F)(F)F
• Canonical SMILES: Clc1c(O)n(nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6ClF3N2O/c11-7-8(10(12,13)14)15-16(9(7)17)6-4-2-1-3-5-6/h1-5,17H
• InChIKey: GIJYCEVUYXZYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-chloro-2-phenyl-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 4-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol

Database IDs

• PubChem SID: 162106977
• PubChem CID: 19430068

CALCULATED PROPERTIES

• Acid pKa: 5.151384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2308493
• LogD (pH = 7.4): 2.2565153
• Log P: 3.7125335
• Molar Refractivity: 56.0604 cm^3
• Polarizability: 21.205833 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%