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

• ChemBase ID: 24943
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(n(nc1)CC)C)C(=O)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)C
• InChI: InChI=1S/C8H12N2O/c1-4-10-6(2)8(5-9-10)7(3)11/h5H,4H2,1-3H3
• InChIKey: MHPHHJNFNUVBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD03167209
• PubChem SID: 160988250
• PubChem CID: 7010459

CALCULATED PROPERTIES

• Acid pKa: 15.382772
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5150583
• LogD (pH = 7.4): 0.5151219
• Log P: 0.51512265
• Molar Refractivity: 55.2625 cm^3
• Polarizability: 16.247812 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