4-bromo-1-ethenyl-1H-pyrazole

• ChemBase ID: 308277
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: n1n(cc(c1)Br)C=C
• Canonical SMILES: Brc1cn(nc1)C=C
• InChI: InChI=1S/C5H5BrN2/c1-2-8-4-5(6)3-7-8/h2-4H,1H2
• InChIKey: XCFPSTHDQFDHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-ethenylpyrazole
• Synonyms: 4-bromo-1-vinyl-1H-pyrazole

Database IDs

• CAS Number: 80308-80-1
• MDL Number: MFCD02823967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6745211
• LogD (pH = 7.4): 1.6745328
• Log P: 1.6745329
• Molar Refractivity: 46.2764 cm^3
• Polarizability: 13.5408535 Å^3
• Polar Surface Area: 17.82 Å^2