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

• ChemBase ID: 246742
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1c(ccn1C)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccn(n1)C
• InChI: InChI=1S/C7H10N2O/c1-3-7(10)6-4-5-9(2)8-6/h4-5H,3H2,1-2H3
• InChIKey: OCRCEMLREJTVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-(1-methylpyrazol-3-yl)propan-1-one
• Synonyms: 1-(1-methyl-1H-pyrazol-3-yl)propan-1-one

Database IDs

• MDL Number: MFCD20958346
• PubChem SID: 164302652
• PubChem CID: 10701890

CALCULATED PROPERTIES

• Acid pKa: 15.278647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0451379
• LogD (pH = 7.4): 1.0451396
• Log P: 1.0451396
• Molar Refractivity: 49.6191 cm^3
• Polarizability: 14.492685 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%