1-(2-bromophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 263325
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: N1(N=C(CC1=O)c1ccccc1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1N1N=C(CC1=O)c1ccccc1
• InChI: InChI=1S/C15H11BrN2O/c16-12-8-4-5-9-14(12)18-15(19)10-13(17-18)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: QVOVBBCEYGAUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12680943
• PubChem SID: 164319235
• PubChem CID: 43542815

CALCULATED PROPERTIES

• Molar Refractivity: 77.3813 cm^3
• Polarizability: 29.356731 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.573821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7200668
• LogD (pH = 7.4): 3.7200665
• Log P: 3.7200668

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.667

Product Information

• Purity: 95%