1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 232959
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)F)C
• InChI: InChI=1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
• InChIKey: VJVFAPBCFDWAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD01566940
• PubChem SID: 164288869
• PubChem CID: 702012

CALCULATED PROPERTIES

• Acid pKa: 13.447175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6694026
• LogD (pH = 7.4): 1.6694021
• Log P: 1.6694026
• Molar Refractivity: 49.7089 cm^3
• Polarizability: 18.582169 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%