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

• ChemBase ID: 231542
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: N1=C(CC(=O)N1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC(=NN1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: MZKALFCNIJHTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4845-49-2
• MDL Number: MFCD00117375
• PubChem SID: 164287452
• PubChem CID: 78559

CALCULATED PROPERTIES

• Acid pKa: 13.586333
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9513142
• LogD (pH = 7.4): 2.951314
• Log P: 2.9513142
• Molar Refractivity: 69.7585 cm^3
• Polarizability: 26.62806 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%