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

• ChemBase ID: 122131
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c([nH]nc1C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)5-8-6(2)10-11-7(8)3/h4-5H2,1-3H3,(H,10,11)
• InChIKey: GTIOGABHUHXMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216484
• PubChem CID: 16394806

CALCULATED PROPERTIES

• Acid pKa: 14.100536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74577534
• LogD (pH = 7.4): 0.74877316
• Log P: 0.7488116
• Molar Refractivity: 50.3119 cm^3
• Polarizability: 18.812101 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true