ethyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 121283
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1Br)c1ccccc1
• InChI: InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: QOYYSFIDHCIUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-phenyl-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215636
• PubChem CID: 626387

CALCULATED PROPERTIES

• Acid pKa: 7.6721826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3567014
• LogD (pH = 7.4): 3.1792593
• Log P: 3.3595443
• Molar Refractivity: 68.7838 cm^3
• Polarizability: 27.120094 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true