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

• ChemBase ID: 259794
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(cc1)Br
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)Br)C
• InChI: InChI=1S/C10H9BrN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
• InChIKey: DFQPWWDYYNSRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00466111
• PubChem SID: 164315704
• PubChem CID: 1201017

CALCULATED PROPERTIES

• Acid pKa: 13.445537
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2954533
• LogD (pH = 7.4): 2.2954528
• Log P: 2.2954533
• Molar Refractivity: 57.1153 cm^3
• Polarizability: 21.718958 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%