methyl 2,4-dioxo-4-(trimethyl-1H-pyrazol-4-yl)butanoate

• ChemBase ID: 118693
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(nn(c1C)C)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C11H14N2O4/c1-6-10(7(2)13(3)12-6)8(14)5-9(15)11(16)17-4/h5H2,1-4H3
• InChIKey: NBKLILLUXKWQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-4-(trimethyl-1H-pyrazol-4-yl)butanoate
• IUPAC Traditional name: methyl 2,4-dioxo-4-(trimethylpyrazol-4-yl)butanoate
• Synonyms: methyl 2,4-dioxo-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)butanoate

Database IDs

• MDL Number: MFCD05861678
• PubChem SID: 162098637
• PubChem CID: 16394907

CALCULATED PROPERTIES

• Acid pKa: 8.818927
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84949577
• LogD (pH = 7.4): 0.8341167
• Log P: 0.8503604
• Molar Refractivity: 71.5646 cm^3
• Polarizability: 22.642159 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.464
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%; 95+%