ethyl 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 121287
• Molecular Formular: C10H15BrN2O2
• Molecular Mass: 275.1423
• Monoisotopic Mass: 274.03168973
• SMILES: c1(c(c(n[nH]1)C(C)(C)C)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-5-15-9(14)7-6(11)8(13-12-7)10(2,3)4/h5H2,1-4H3,(H,12,13)
• InChIKey: QTWJONUIFJTELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-tert-butyl-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-bromo-3-(tert-butyl)-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215640
• PubChem CID: 16762518

CALCULATED PROPERTIES

• Acid pKa: 7.8941913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2556605
• LogD (pH = 7.4): 3.1400309
• Log P: 3.257375
• Molar Refractivity: 62.3135 cm^3
• Polarizability: 23.619848 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true