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

• ChemBase ID: 245266
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(C(=O)CC)c[nH]nc1
• Canonical SMILES: CCC(=O)c1c[nH]nc1
• InChI: InChI=1S/C6H8N2O/c1-2-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: KTBAKMGXIFCKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: 1-(1H-pyrazol-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD16862671
• PubChem SID: 164301176
• PubChem CID: 59363533

CALCULATED PROPERTIES

• Acid pKa: 9.906058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53556824
• LogD (pH = 7.4): 0.53427064
• Log P: 0.5356132
• Molar Refractivity: 34.7751 cm^3
• Polarizability: 12.732252 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%