1-(3-methyl-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 28313
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(nc(cc1)C)CC(=O)C
• Canonical SMILES: CC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C7H10N2O/c1-6-3-4-9(8-6)5-7(2)10/h3-4H,5H2,1-2H3
• InChIKey: XDMSPPHMAZVVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(3-methylpyrazol-1-yl)propan-2-one
• Synonyms: 1-(3-Methyl-1H-pyrazol-1-yl)acetone

Database IDs

• MDL Number: MFCD04969968
• PubChem SID: 160991620
• PubChem CID: 7017707

CALCULATED PROPERTIES

• Acid pKa: 17.95223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33917007
• LogD (pH = 7.4): 0.34007335
• Log P: 0.34008488
• Molar Refractivity: 49.1886 cm^3
• Polarizability: 14.5013075 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false