3-[(4-fluorophenyl)amino]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 247854
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: N1=C(CC(=O)N1)Nc1ccc(F)cc1
• Canonical SMILES: O=C1NN=C(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H8FN3O/c10-6-1-3-7(4-2-6)11-8-5-9(14)13-12-8/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: IMVJBNNWJVFCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174653
• PubChem SID: 164303764
• PubChem CID: 2824367

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.031021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89243084
• LogD (pH = 7.4): 0.89153534
• Log P: 0.89244443
• Molar Refractivity: 49.7608 cm^3
• Polarizability: 17.93903 Å^3
• Polar Surface Area: 53.49 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%