1-(4-chloro-1-methyl-1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 308475
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(c(cn(n1)C)Cl)C(=O)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)C)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-4(10)6-5(7)3-9(2)8-6/h3H,1-2H3
• InChIKey: YRGNTRFMFVNZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1-methyl-1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-1-methylpyrazol-3-yl)ethanone
• Synonyms: 1-(4-chloro-1-methyl-1H-pyrazol-3-yl)ethanone

Database IDs

• CAS Number: 1004194-08-4
• MDL Number: MFCD04968838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9486481
• LogD (pH = 7.4): 0.94864833
• Log P: 0.9486484
• Molar Refractivity: 49.797 cm^3
• Polarizability: 14.631619 Å^3
• Polar Surface Area: 34.89 Å^2