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

• ChemBase ID: 153087
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: CC1=NN(C(=O)C1C(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: CC1=NN(C(=O)C1C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
• InChIKey: JDOLPAMOKSAEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
• Synonyms: 4-Benzoyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one; 4-Benzoyl-3-methyl-1-phenyl-5-pyrazolinone; HPMBP; 1-Phenyl-3-methyl-4-benzoyl-2-pyrazolin-5-one; 4-Benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one; 4-苯(甲)酰-3-甲基-1-苯基-5-吡唑啉酮; 1-苯基-3-甲基-4-苯甲酰基-5-吡唑啉酮; 4-苯甲酰基-3-甲基-1-苯基-2-吡唑-5-酮

Database IDs

• CAS Number: 4551-69-3
• EC Number: 224-918-8
• MDL Number: MFCD00003136
• Beilstein Number: 888605
• PubChem SID: 162247227; 24847942
• PubChem CID: 97690

CALCULATED PROPERTIES

• Acid pKa: 16.047277
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0156186
• LogD (pH = 7.4): 3.0156186
• Log P: 3.0156186
• Molar Refractivity: 79.6013 cm^3
• Polarizability: 30.36649 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C; 90-92°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: ≥99.0% (GC); 98+%
• Empirical Formula (Hill Notation): C17H14N2O2

DETAILS

Sigma Aldrich - 13010

Other Notes
Complexing agent (pKa = 3.92) forming very stable metal complexes; used for the extraction and separation of trace metals for AAS1; Determination of metals by HPLC separation of complexes2,3