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

• ChemBase ID: 28364
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(n(ncc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccnn1C
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-3-4-7-8(6)2/h3-4H,1-2H3
• InChIKey: UXNMMULCZUAIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968784
• PubChem SID: 160991671
• PubChem CID: 7017416

CALCULATED PROPERTIES

• Acid pKa: 16.012623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12125951
• LogD (pH = 7.4): -0.12124566
• Log P: -0.12124548
• Molar Refractivity: 45.2417 cm^3
• Polarizability: 12.65587 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false