CAS 1004193-51-4

4-Isothiocyanato-1-[(3-methylphenyl)methyl]-1H-pyrazole

Description:

4-Isothiocyanato-1-[(3-methylphenyl)methyl]-1H-pyrazole is a chemical compound characterized by its unique structure, which includes a pyrazole ring substituted with an isothiocyanate group and a 3-methylphenylmethyl moiety. This compound typically exhibits properties associated with isothiocyanates, such as potential biological activity, including antimicrobial and anticancer effects. The presence of the pyrazole ring contributes to its stability and reactivity, making it a candidate for various chemical reactions, including nucleophilic substitutions. Additionally, the 3-methylphenyl group may influence its solubility and interaction with biological targets. The compound's molecular structure suggests it may participate in diverse applications in medicinal chemistry and agrochemicals. Its specific reactivity and interactions would depend on the surrounding environment and the presence of other functional groups. As with many isothiocyanates, it may also exhibit pungent odors and could be sensitive to hydrolysis, which is important for handling and storage considerations.

Formula: C₁₂H₁₁N₃S

InChI: InChI=1S/C12H11N3S/c1-10-3-2-4-11(5-10)7-15-8-12(6-14-15)13-9-16/h2-6,8H,7H2,1H3

InChI key: InChIKey=ZDWSGMUYGXDDGP-UHFFFAOYSA-N

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

Synonyms:

• 4-Isothiocyanato-1-[(3-methylphenyl)methyl]-1H-pyrazole
• 1H-Pyrazole, 4-isothiocyanato-1-[(3-methylphenyl)methyl]-