CAS 1004193-49-0

1-[(4-Bromophenyl)methyl]-4-isothiocyanato-1H-pyrazole

Description:

1-[(4-Bromophenyl)methyl]-4-isothiocyanato-1H-pyrazole is a chemical compound characterized by its unique structure, which includes a pyrazole ring substituted with both a bromophenyl group and an isothiocyanate functional group. The presence of the isothiocyanate group suggests potential reactivity, particularly in nucleophilic addition reactions, making it of interest in various synthetic applications. The bromophenyl moiety may impart specific electronic properties and influence the compound's solubility and reactivity. This compound is likely to exhibit biological activity, as many isothiocyanates are known for their roles in medicinal chemistry and agrochemicals. Its molecular interactions can be influenced by the steric and electronic effects of the bromine atom, which can affect binding affinity in biological systems. Additionally, the compound's stability, solubility, and reactivity can vary depending on environmental conditions such as pH and temperature. Overall, 1-[(4-Bromophenyl)methyl]-4-isothiocyanato-1H-pyrazole presents a versatile scaffold for further chemical exploration and potential applications in drug development or material science.

Formula: C₁₁H₈BrN₃S

InChI: InChI=1S/C11H8BrN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2

InChI key: InChIKey=SKWUMNJSCYOVPL-UHFFFAOYSA-N

SMILES: C(N1C=C(N=C=S)C=N1)C2=CC=C(Br)C=C2

Synonyms:

• 1-[(4-Bromophenyl)methyl]-4-isothiocyanato-1H-pyrazole
• 1H-Pyrazole, 1-[(4-bromophenyl)methyl]-4-isothiocyanato-