1-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 121327
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(C)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C10H16N2O/c1-6(2)12-8(4)10(9(5)13)7(3)11-12/h6H,1-5H3
• InChIKey: BJYVVHKNACUSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-(1-isopropyl-3,5-dimethylpyrazol-4-yl)ethanone
• Synonyms: 1-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one; 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD08700685
• PubChem SID: 162215680
• PubChem CID: 23005702

CALCULATED PROPERTIES

• Acid pKa: 15.324742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0624694
• LogD (pH = 7.4): 1.0630603
• Log P: 1.0630679
• Molar Refractivity: 64.2728 cm^3
• Polarizability: 19.845587 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%