3-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 270593
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N1=C(CC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1NN=C(C1)c1ccccc1
• InChI: InChI=1S/C9H8N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
• InChIKey: OXRSFHYBIRFJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-phenyl-2,4-dihydropyrazol-3-one
• Synonyms: 3-phenyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD00100937
• PubChem SID: 164326503
• PubChem CID: 78577

CALCULATED PROPERTIES

• Acid pKa: 11.700139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0696428
• LogD (pH = 7.4): 1.0696598
• Log P: 1.0696796
• Molar Refractivity: 45.0842 cm^3
• Polarizability: 17.045479 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%