ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate

• ChemBase ID: 122133
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: c1(c(n(nc1C)CC)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C11H18N2O2/c1-5-13-9(4)10(8(3)12-13)7-11(14)15-6-2/h5-7H2,1-4H3
• InChIKey: BLLMYEHTLIJLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetate
• Synonyms: ethyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetate

Database IDs

• PubChem SID: 162216486
• PubChem CID: 16394808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2272063
• LogD (pH = 7.4): 1.2292693
• Log P: 1.2292956
• Molar Refractivity: 70.2765 cm^3
• Polarizability: 22.40248 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true