1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 122258
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(nn(c1)CCC)C)C(=O)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)C)C
• InChI: InChI=1S/C9H14N2O/c1-4-5-11-6-9(8(3)12)7(2)10-11/h6H,4-5H2,1-3H3
• InChIKey: OIOZUDUDABWWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methyl-1-propylpyrazol-4-yl)ethanone
• Synonyms: 1-(3-methyl-1-propyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 933454-80-9
• MDL Number: MFCD03167210
• PubChem SID: 162216611
• PubChem CID: 16394852

CALCULATED PROPERTIES

• Acid pKa: 15.191865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.969261
• LogD (pH = 7.4): 0.9694515
• Log P: 0.96945393
• Molar Refractivity: 59.2283 cm^3
• Polarizability: 18.08417 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true