4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 108847
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: Cn1n(c(=O)c(Cc2c(C)n(C)n(c2=O)c2ccccc2)c1C)c1ccccc1
• Canonical SMILES: Cc1c(Cc2c(C)n(n(c2=O)c2ccccc2)C)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
• InChIKey: QATHNKNPUVVKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: DIANTIPYRRYLMETHANE; 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• CAS Number: 1251-85-0
• EC Number: 215-009-7
• MDL Number: MFCD00003147
• PubChem SID: 162094427
• PubChem CID: 96229

CALCULATED PROPERTIES

• Acid pKa: 13.914492
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3207467
• LogD (pH = 7.4): 2.32075
• Log P: 2.32075
• Molar Refractivity: 115.1446 cm^3
• Polarizability: 42.89752 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.0030

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05208967

MP Biomedicals Rare Chemical collection