2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase ID: 307931
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(n(ncc1)C)C(=O)COC
• Canonical SMILES: COCC(=O)c1ccnn1C
• InChI: InChI=1S/C7H10N2O2/c1-9-6(3-4-8-9)7(10)5-11-2/h3-4H,5H2,1-2H3
• InChIKey: MESUCFVONCVLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(2-methylpyrazol-3-yl)ethanone
• Synonyms: 2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethanone

Database IDs

• CAS Number: 1177283-64-5
• MDL Number: MFCD09864442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2953778
• LogD (pH = 7.4): -0.29536715
• Log P: -0.29536703
• Molar Refractivity: 51.6951 cm^3
• Polarizability: 15.217271 Å^3
• Polar Surface Area: 44.12 Å^2