1-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94559
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: n1(nc(c2ccccc2)cc1C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H9F3N2O/c1-8(18)17-11(12(13,14)15)7-10(16-17)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: ZXYHOZFIJPZMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-3-phenyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 198348-94-6
• MDL Number: MFCD01320723
• PubChem SID: 162081213
• PubChem CID: 15322614

CALCULATED PROPERTIES

• Acid pKa: 18.943342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4281642
• LogD (pH = 7.4): 2.4281642
• Log P: 2.4281642
• Molar Refractivity: 59.6311 cm^3
• Polarizability: 22.869896 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/12mm

Safety Information

• Storage Warning: Irritant