2-chloro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 278531
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(cn(nc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cnn(c1)C
• InChI: InChI=1S/C6H7ClN2O/c1-9-4-5(3-8-9)6(10)2-7/h3-4H,2H2,1H3
• InChIKey: BREBYTKRZPCRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-methylpyrazol-4-yl)ethanone
• Synonyms: 2-chloro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10690121
• PubChem SID: 164334441
• PubChem CID: 33787991

CALCULATED PROPERTIES

• Acid pKa: 14.527039
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49607822
• LogD (pH = 7.4): 0.49609694
• Log P: 0.4960972
• Molar Refractivity: 50.1174 cm^3
• Polarizability: 14.544607 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%