4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 231785
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-18(20-16-11-9-15(10-12-16)14(2)23)19(24)22(21(13)3)17-7-5-4-6-8-17/h4-12,20H,1-3H3
• InChIKey: QTWITAAHGCXTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[(4-acetylphenyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-(4-Acetyl-phenylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03986493
• PubChem SID: 164287695
• PubChem CID: 2490721

CALCULATED PROPERTIES

• Acid pKa: 14.650597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9640967
• LogD (pH = 7.4): 1.9640969
• Log P: 1.9640969
• Molar Refractivity: 96.7775 cm^3
• Polarizability: 35.357697 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%