3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazin-2-one

• ChemBase ID: 249270
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C1C(=O)NCCN1
• Canonical SMILES: O=C1NCCNC1c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-10-13(14-15(20)17-9-8-16-14)11(2)19(18-10)12-6-4-3-5-7-12/h3-7,14,16H,8-9H2,1-2H3,(H,17,20)
• InChIKey: VJMTUHWRCZDCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazin-2-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
• Synonyms: 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazin-2-one

Database IDs

• MDL Number: MFCD06655659
• PubChem SID: 164305180
• PubChem CID: 4962229

CALCULATED PROPERTIES

• Acid pKa: 14.085672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30127186
• LogD (pH = 7.4): 0.86831313
• Log P: 0.88349277
• Molar Refractivity: 77.9887 cm^3
• Polarizability: 30.297348 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%