1-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 281318
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(nn(c1C)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C9H14N2O/c1-5-8(12)9-6(2)10-11(4)7(9)3/h5H2,1-4H3
• InChIKey: XYCNZUWSRXFCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD00514540
• PubChem SID: 180666849
• PubChem CID: 793095

CALCULATED PROPERTIES

• Acid pKa: 15.918486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9895455
• LogD (pH = 7.4): 0.9902122
• Log P: 0.9902207
• Molar Refractivity: 59.7323 cm^3
• Polarizability: 18.006865 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.051

Product Information

• Purity: 95%