1-ethenyl-4-iodo-1H-pyrazole

• ChemBase ID: 291530
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: C=Cn1ncc(I)c1
• Canonical SMILES: Ic1cn(nc1)C=C
• InChI: InChI=1S/C5H5IN2/c1-2-8-4-5(6)3-7-8/h2-4H,1H2
• InChIKey: ZBUGBGHFOYSENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-ethenyl-4-iodopyrazole
• Synonyms: 4-Iodo-1-vinyl-1H-pyrazole

Database IDs

• CAS Number: 1175788-58-5
• MDL Number: MFCD12198431
• PubChem SID: 180677061
• PubChem CID: 37134541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8347117
• LogD (pH = 7.4): 1.8347245
• Log P: 1.8347248
• Molar Refractivity: 52.0161 cm^3
• Polarizability: 15.916345 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%