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

• ChemBase ID: 27419
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(cn(nc1)C)C(=O)C
• Canonical SMILES: Cn1ncc(c1)C(=O)C
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-3-7-8(2)4-6/h3-4H,1-2H3
• InChIKey: PINVCRAZGLSROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37687-18-6
• MDL Number: MFCD00159640
• PubChem SID: 160990726
• PubChem CID: 3596939

CALCULATED PROPERTIES

• Acid pKa: 15.25219
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.041267164
• LogD (pH = 7.4): -0.041246872
• Log P: -0.041246608
• Molar Refractivity: 45.3642 cm^3
• Polarizability: 12.654324 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -0.016

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%