ethyl 2-(trimethyl-1H-pyrazol-4-yl)acetate

• ChemBase ID: 122132
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1C)C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C10H16N2O2/c1-5-14-10(13)6-9-7(2)11-12(4)8(9)3/h5-6H2,1-4H3
• InChIKey: KPADBJAWODCXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216485
• PubChem CID: 16394807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87025523
• LogD (pH = 7.4): 0.8724595
• Log P: 0.87248766
• Molar Refractivity: 65.5279 cm^3
• Polarizability: 20.56749 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true