1-[1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 120966
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(cn(nc1)C(C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)10-5-8(4-9-10)7(3)11/h4-6H,1-3H3
• InChIKey: BIWZOSZMTVEENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-(1-isopropylpyrazol-4-yl)ethanone
• Synonyms: 1-[1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one; 1-(1-isopropyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD08700682
• PubChem SID: 162215319
• PubChem CID: 23005699

CALCULATED PROPERTIES

• Acid pKa: 15.245482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73211837
• LogD (pH = 7.4): 0.73213613
• Log P: 0.73213637
• Molar Refractivity: 54.5316 cm^3
• Polarizability: 16.324684 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%