ethyl 3-(1-methyl-1H-pyrazol-3-yl)-3-oxopropanoate

• ChemBase ID: 812751
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C(=O)(CC(=O)c1nn(cc1)C)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccn(n1)C
• InChI: InChI=1S/C9H12N2O3/c1-3-14-9(13)6-8(12)7-4-5-11(2)10-7/h4-5H,3,6H2,1-2H3
• InChIKey: ASHMSFPCQOVCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-methyl-1H-pyrazol-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(1-methylpyrazol-3-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(1-METHYL-1H-PYRAZOL-3-YL)-3-OXOPROPANOATE

Database IDs

• CAS Number: 958132-55-3

CALCULATED PROPERTIES

• Acid pKa: 10.036241
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7395201
• LogD (pH = 7.4): 0.7385329
• Log P: 0.7395342
• Molar Refractivity: 60.854 cm^3
• Polarizability: 19.006874 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%