1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 71824
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1c(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cn[nH]c1C
• InChI: InChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8)
• InChIKey: MITHGUSEVJOZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methyl-2H-pyrazol-4-yl)ethanone
• Synonyms: 1-(5-Methyl-1H-pyrazol-4-yl)ethanone; 1-(5-methyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• CAS Number: 105224-04-2
• MDL Number: MFCD09035528; MFCD01569977
• PubChem SID: 162037189
• PubChem CID: 13221039

CALCULATED PROPERTIES

• Acid pKa: 10.043317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.034534074
• LogD (pH = 7.4): 0.033675402
• Log P: 0.03463865
• Molar Refractivity: 35.2979 cm^3
• Polarizability: 12.656484 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%