1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one

• ChemBase ID: 28314
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1(nc(cc1C)C)CC(=O)C
• Canonical SMILES: CC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C8H12N2O/c1-6-4-7(2)10(9-6)5-8(3)11/h4H,5H2,1-3H3
• InChIKey: ROLPGYNPJZZIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(3,5-dimethylpyrazol-1-yl)propan-2-one
• Synonyms: 1-(3,5-Dimethyl-1H-pyrazol-1-yl)acetone

Database IDs

• CAS Number: 361343-66-0
• MDL Number: MFCD03305776
• PubChem SID: 160991621
• PubChem CID: 1485534

CALCULATED PROPERTIES

• Acid pKa: 17.926048
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53704894
• LogD (pH = 7.4): 0.5396134
• Log P: 0.5396462
• Molar Refractivity: 54.3383 cm^3
• Polarizability: 16.260538 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