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

• ChemBase ID: 120557
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(nc(c(c1C)C(=O)C)C)c1ccccc1
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O/c1-9-13(11(3)16)10(2)15(14-9)12-7-5-4-6-8-12/h4-8H,1-3H3
• InChIKey: BYBPRELHKWHPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1210-43-1
• MDL Number: MFCD00514548
• PubChem SID: 162214910
• PubChem CID: 607923

CALCULATED PROPERTIES

• Acid pKa: 15.281817
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9473704
• LogD (pH = 7.4): 1.94764
• Log P: 1.9476433
• Molar Refractivity: 64.5637 cm^3
• Polarizability: 24.681265 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%