ethyl 1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 86549
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(c(cc(n1)C)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1cc(nn1C(C)(C)C)C
• InChI: InChI=1S/C11H18N2O2/c1-6-15-10(14)9-7-8(2)12-13(9)11(3,4)5/h7H,6H2,1-5H3
• InChIKey: KTNRGKIYKQZOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-tert-butyl-5-methylpyrazole-3-carboxylate
• Synonyms: ethyl 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 175277-08-4
• MDL Number: MFCD00085058
• PubChem SID: 162073665
• PubChem CID: 24729136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8666822
• LogD (pH = 7.4): 1.8667213
• Log P: 1.8667217
• Molar Refractivity: 70.0099 cm^3
• Polarizability: 22.465855 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true