ethyl 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetate

• ChemBase ID: 267261
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(C(=O)C(=O)OCC)cn(nc1)C
• Canonical SMILES: CCOC(=O)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C8H10N2O3/c1-3-13-8(12)7(11)6-4-9-10(2)5-6/h4-5H,3H2,1-2H3
• InChIKey: XQZPDTFKXOUAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(1-methylpyrazol-4-yl)-2-oxoacetate
• Synonyms: ethyl 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD16040161
• PubChem SID: 164323171
• PubChem CID: 47002973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65437055
• LogD (pH = 7.4): 0.6543827
• Log P: 0.6543829
• Molar Refractivity: 56.6768 cm^3
• Polarizability: 17.176722 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%