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

• ChemBase ID: 246592
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: N1(C(=O)CC=N1)c1ccc(cc1)F
• Canonical SMILES: O=C1CC=NN1c1ccc(cc1)F
• InChI: InChI=1S/C9H7FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11-12/h1-4,6H,5H2
• InChIKey: MMUTYAHOABILOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17189515
• PubChem SID: 164302502
• PubChem CID: 71758029

CALCULATED PROPERTIES

• Acid pKa: 13.278506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1811608
• LogD (pH = 7.4): 1.1811602
• Log P: 1.1811608
• Molar Refractivity: 45.2324 cm^3
• Polarizability: 16.756413 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%