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

• ChemBase ID: 231918
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)Nc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O2/c1-13-17(19-15-10-8-14(12-22)9-11-15)18(23)21(20(13)2)16-6-4-3-5-7-16/h3-12,19H,1-2H3
• InChIKey: QKMOYNJSMZQJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]benzaldehyde
• IUPAC Traditional name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]benzaldehyde
• Synonyms: 4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylamino)-benzaldehyde

Database IDs

• MDL Number: MFCD04610467
• PubChem SID: 164287828
• PubChem CID: 2453610

CALCULATED PROPERTIES

• Acid pKa: 14.695931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1189516
• LogD (pH = 7.4): 2.1189518
• Log P: 2.1189518
• Molar Refractivity: 92.9587 cm^3
• Polarizability: 33.516537 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 178°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%