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

• ChemBase ID: 291689
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: COC(=O)c1n[nH]c(Br)c1
• Canonical SMILES: COC(=O)c1cc([nH]n1)Br
• InChI: InChI=1S/C5H5BrN2O2/c1-10-5(9)3-2-4(6)8-7-3/h2H,1H3,(H,7,8)
• InChIKey: RLDJSZKPUPTTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 5-bromo-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1328893-17-9
• PubChem SID: 180677220
• PubChem CID: 71463783

CALCULATED PROPERTIES

• Acid pKa: 8.29172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9351812
• LogD (pH = 7.4): 0.88479495
• Log P: 0.9358652
• Molar Refractivity: 38.8035 cm^3
• Polarizability: 14.760435 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%