1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-one

• ChemBase ID: 100763
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: N1=C(C(=O)CN1c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C1CN(N=C1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)9-8(16)6-15(14-9)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: PVLOSTODYWSCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-one
• IUPAC Traditional name: 1-phenyl-3-(trifluoromethyl)-5H-pyrazol-4-one
• Synonyms: 1-Phenyl-3-(trifluoromethyl)-1H-pyrazol-4(5H)-one

Database IDs

• MDL Number: MFCD00798378
• PubChem SID: 162086954
• PubChem CID: 2779259

CALCULATED PROPERTIES

• Acid pKa: 3.2217326
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2103521
• LogD (pH = 7.4): 0.5469048
• Log P: 3.3909378
• Molar Refractivity: 61.5349 cm^3
• Polarizability: 18.330355 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant