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

• ChemBase ID: 292961
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: CCOC(=O)c1c[nH]nc1Br
• Canonical SMILES: CCOC(=O)c1c[nH]nc1Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
• InChIKey: HMONTLMXUZERMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1353100-91-0
• PubChem SID: 180678492
• PubChem CID: 56956181

CALCULATED PROPERTIES

• Acid pKa: 8.449999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6115056
• LogD (pH = 7.4): 1.5751988
• Log P: 1.6119894
• Molar Refractivity: 44.9843 cm^3
• Polarizability: 16.54774 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%