1-(1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 57324
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(nccc1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cccn1
• InChI: InChI=1S/C6H8N2O/c1-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3
• InChIKey: VEHXUIISDCBVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(pyrazol-1-yl)propan-2-one
• Synonyms: 1-(1H-pyrazol-1-yl)propan-2-one; 1-(1H-Pyrazol-1-yl)acetone

Database IDs

• MDL Number: MFCD03990541
• PubChem SID: 162062087
• PubChem CID: 5155003

CALCULATED PROPERTIES

• Acid pKa: 17.967554
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20859893
• LogD (pH = 7.4): 0.20871325
• Log P: 0.20871471
• Molar Refractivity: 44.5971 cm^3
• Polarizability: 12.744657 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182°C
• Hydrophobicity(logP): -0.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%