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

• ChemBase ID: 59269
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(c(c[nH]n1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9)
• InChIKey: YTIXVTQCUMGIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5932-34-3
• MDL Number: MFCD10697501
• PubChem SID: 162064032
• PubChem CID: 640321

CALCULATED PROPERTIES

• Acid pKa: 9.303163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3190901
• LogD (pH = 7.4): 0.96165454
• Log P: 1.3264685
• Molar Refractivity: 44.0196 cm^3
• Polarizability: 16.502573 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%