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

• ChemBase ID: 244168
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(C(=O)C(=O)OCC)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C9H12N2O3/c1-3-11-6-7(5-10-11)8(12)9(13)14-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: QVLCZGUYRLBNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18889909
• PubChem SID: 164300078
• PubChem CID: 63810716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0111793
• LogD (pH = 7.4): 1.0111907
• Log P: 1.0111909
• Molar Refractivity: 61.4254 cm^3
• Polarizability: 18.999184 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%