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

• ChemBase ID: 122259
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(n(nc1)CCC)C)C(=O)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)C
• InChI: InChI=1S/C9H14N2O/c1-4-5-11-7(2)9(6-10-11)8(3)12/h6H,4-5H2,1-3H3
• InChIKey: HNHSSZURMHIKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-1-propylpyrazol-4-yl)ethanone
• Synonyms: 1-(5-methyl-1-propyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 956951-04-5
• MDL Number: MFCD03167211
• PubChem SID: 162216612
• PubChem CID: 16394853

CALCULATED PROPERTIES

• Acid pKa: 15.382567
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.037581
• LogD (pH = 7.4): 1.0376443
• Log P: 1.0376451
• Molar Refractivity: 59.7865 cm^3
• Polarizability: 18.085724 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true