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

• ChemBase ID: 76163
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1c(ccn1C)C(=O)C
• Canonical SMILES: Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-3-4-8(2)7-6/h3-4H,1-2H3
• InChIKey: FSDAUKGXAFKQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968783
• PubChem SID: 162041076
• PubChem CID: 15710468

CALCULATED PROPERTIES

• Acid pKa: 14.691735
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34460193
• LogD (pH = 7.4): 0.3446037
• Log P: 0.34460372
• Molar Refractivity: 44.9922 cm^3
• Polarizability: 12.658612 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant