1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 286068
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-10(15)12-7-13-14(9-12)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
• InChIKey: NOKBKNYKUSDAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-benzyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11865221
• PubChem SID: 180671599
• PubChem CID: 53423566

CALCULATED PROPERTIES

• Acid pKa: 15.243803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6832092
• LogD (pH = 7.4): 1.6832262
• Log P: 1.6832265
• Molar Refractivity: 69.9768 cm^3
• Polarizability: 22.230516 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%