1-(1-methyl-1H-pyrazol-4-yl)butane-1,3-dione

• ChemBase ID: 285222
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cn(nc1)C)C(=O)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)c1cnn(c1)C
• InChI: InChI=1S/C8H10N2O2/c1-6(11)3-8(12)7-4-9-10(2)5-7/h4-5H,3H2,1-2H3
• InChIKey: WLMQLKWTLRJQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)butane-1,3-dione
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD16109075
• PubChem SID: 180670753
• PubChem CID: 54121076

CALCULATED PROPERTIES

• Acid pKa: 8.392576
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18003209
• LogD (pH = 7.4): 0.13856302
• Log P: 0.18060736
• Molar Refractivity: 55.2594 cm^3
• Polarizability: 16.436077 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.509

Product Information

• Purity: 95%