CAS 1004193-38-7

1-[(2-Chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole

Description:

1-[(2-Chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is a chemical compound characterized by its complex structure, which includes a pyrazole ring substituted with various functional groups. The presence of a chloro and a fluoro group on the phenyl ring contributes to its potential reactivity and biological activity. The isothiocyanate functional group is known for its role in biological activity, particularly in the context of herbicides and pharmaceuticals, as it can interact with biological molecules. This compound may exhibit properties such as moderate to high solubility in organic solvents, while its stability can be influenced by environmental conditions such as pH and temperature. Its molecular structure suggests potential applications in agrochemicals or medicinal chemistry, particularly in the development of compounds with specific biological activities. As with many synthetic chemicals, safety and handling precautions are essential due to potential toxicity or reactivity. Further studies would be necessary to fully elucidate its properties and applications.

Formula: C₁₃H₁₁ClFN₃S

InChI: InChI=1S/C13H11ClFN3S/c1-8-13(16-7-19)9(2)18(17-8)6-10-3-4-11(15)5-12(10)14/h3-5H,6H2,1-2H3

InChI key: InChIKey=NGAMAYRKUNYTSQ-UHFFFAOYSA-N

SMILES: C(N1C(C)=C(N=C=S)C(C)=N1)C2=C(Cl)C=C(F)C=C2

Synonyms:

• 1H-Pyrazole, 1-[(2-chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-
• 1-[(2-Chloro-4-fluorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole