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

• ChemBase ID: 294852
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: O=C(c1n[nH]c(Br)c1)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]n1)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: WTWIBLHEPZYWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1392208-46-6
• MDL Number: MFCD20275526
• PubChem SID: 180680383
• PubChem CID: 56956185

CALCULATED PROPERTIES

• Acid pKa: 8.286701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2919812
• LogD (pH = 7.4): 1.2410449
• Log P: 1.2926732
• Molar Refractivity: 43.5521 cm^3
• Polarizability: 16.538769 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%