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

• ChemBase ID: 124180
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(nn(c1C)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C8H12N2O/c1-5-8(7(3)11)6(2)10(4)9-5/h1-4H3
• InChIKey: RRRUNQHYQYTSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1125-28-6
• MDL Number: MFCD00462201
• PubChem SID: 162218533
• PubChem CID: 136903

CALCULATED PROPERTIES

• Acid pKa: 15.33062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28900182
• LogD (pH = 7.4): 0.28967628
• Log P: 0.2896849
• Molar Refractivity: 55.1054 cm^3
• Polarizability: 16.169588 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%