1-phenyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 255177
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1=C(CC(=O)N1c1ccccc1)C(C)C
• Canonical SMILES: CC(C1=NN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C12H14N2O/c1-9(2)11-8-12(15)14(13-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: WGLILDVDMWWTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-isopropyl-2-phenyl-4H-pyrazol-3-one
• Synonyms: 5-isopropyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD06761689
• PubChem SID: 164311087
• PubChem CID: 10608180

CALCULATED PROPERTIES

• Acid pKa: 13.174908
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7702227
• LogD (pH = 7.4): 2.770222
• Log P: 2.7702227
• Molar Refractivity: 58.6939 cm^3
• Polarizability: 22.562023 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%