1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 122141
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c([nH]nc1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C7H10N2O/c1-4-7(6(3)10)5(2)9-8-4/h1-3H3,(H,8,9)
• InChIKey: XVFAWYIDDRHPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 1123-48-4
• MDL Number: MFCD00234353
• PubChem SID: 162216494
• PubChem CID: 239664

CALCULATED PROPERTIES

• Acid pKa: 13.055692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16507928
• LogD (pH = 7.4): 0.16598473
• Log P: 0.16600882
• Molar Refractivity: 39.8894 cm^3
• Polarizability: 14.412666 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true