CAS 1004644-12-5

1-[(3-Chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole

Description:

1-[(3-Chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole, identified by its CAS number 1004644-12-5, is a chemical compound that features a pyrazole ring substituted with both isothiocyanate and chlorophenyl groups. This compound typically exhibits characteristics associated with isothiocyanates, such as potential biological activity, including herbicidal or pesticidal properties. The presence of the chlorophenyl group may enhance its lipophilicity, influencing its interaction with biological systems. The dimethyl substitutions on the pyrazole ring can affect the compound's reactivity and stability. In terms of physical properties, it may be a solid at room temperature, with solubility varying in organic solvents. The compound's structure suggests it could participate in nucleophilic reactions due to the isothiocyanate functional group, making it of interest in synthetic chemistry and agrochemical applications. Safety and handling precautions should be observed, as isothiocyanates can be irritants and may pose health risks.

Formula: C₁₃H₁₂ClN₃S

InChI: InChI=1S/C13H12ClN3S/c1-9-13(15-8-18)10(2)17(16-9)7-11-4-3-5-12(14)6-11/h3-6H,7H2,1-2H3

InChI key: InChIKey=ZSIUNILRJSJCBF-UHFFFAOYSA-N

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

Synonyms:

• 1H-Pyrazole, 1-[(3-chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-
• 1-[(3-Chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole