methyl 4-(1-ethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

• ChemBase ID: 37951
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(cn(nc1)CC)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C10H12N2O4/c1-3-12-6-7(5-11-12)8(13)4-9(14)10(15)16-2/h5-6H,3-4H2,1-2H3
• InChIKey: JHTOCGNQCHUZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1-ethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(1-ethylpyrazol-4-yl)-2,4-dioxobutanoate
• Synonyms: Methyl 4-(1-ethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD06739356
• PubChem SID: 161001258
• PubChem CID: 19622643

CALCULATED PROPERTIES

• Acid pKa: 8.542765
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8758253
• LogD (pH = 7.4): 0.84606874
• Log P: 0.87623686
• Molar Refractivity: 66.572 cm^3
• Polarizability: 20.969234 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false