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

• ChemBase ID: 262968
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(cn(nc1C)C(C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cn(nc1C)C(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-7-9(8(2)13)6-12(11-7)10(3,4)5/h6H,1-5H3
• InChIKey: UKBSYRPUXFBPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-3-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-tert-butyl-3-methylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-tert-butyl-3-methyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD13195931
• PubChem SID: 164318878
• PubChem CID: 45792207

CALCULATED PROPERTIES

• Acid pKa: 15.185403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1439143
• LogD (pH = 7.4): 1.1440811
• Log P: 1.1440833
• Molar Refractivity: 63.7613 cm^3
• Polarizability: 19.923264 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%