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

• ChemBase ID: 281333
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(cn(nc1)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1cnn(c1)C
• InChI: InChI=1S/C7H10N2O/c1-3-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3
• InChIKey: SAWHUKVXJMOLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)propan-1-one

Database IDs

• CAS Number: 1007518-49-1
• MDL Number: MFCD08060047
• PubChem SID: 180666864
• PubChem CID: 23005704

CALCULATED PROPERTIES

• Acid pKa: 15.839766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.659269
• LogD (pH = 7.4): 0.659289
• Log P: 0.65928924
• Molar Refractivity: 49.9911 cm^3
• Polarizability: 14.488311 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%