methyl 3-(1,5-dimethyl-1H-pyrazol-4-yl)-3-oxopropanoate

• ChemBase ID: 62029
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(n(nc1)C)C)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C9H12N2O3/c1-6-7(5-10-11(6)2)8(12)4-9(13)14-3/h5H,4H2,1-3H3
• InChIKey: DVAXKFLVUKGGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,5-dimethyl-1H-pyrazol-4-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1,5-dimethylpyrazol-4-yl)-3-oxopropanoate
• Synonyms: 3-(1,5-Dimethyl-1H-pyrazol-4-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143147
• PubChem SID: 162027768
• PubChem CID: 46949937

CALCULATED PROPERTIES

• Acid pKa: 10.472002
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19636731
• LogD (pH = 7.4): 0.19606884
• Log P: 0.19643722
• Molar Refractivity: 61.6271 cm^3
• Polarizability: 18.928705 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false