CAS 1004193-62-7

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

Description:

1-[(2-Chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole is a chemical compound characterized by its unique structure, which includes a pyrazole ring substituted with both isothiocyanate and chlorophenyl groups. The presence of the isothiocyanate functional group suggests potential reactivity, particularly in nucleophilic addition reactions, making it of interest in various synthetic applications. The chlorophenyl moiety may impart specific electronic properties and influence the compound's biological activity. Additionally, the dimethyl substitutions on the pyrazole ring can affect the compound's sterics and solubility. This compound may be studied for its potential applications in agrochemicals, pharmaceuticals, or as a building block in organic synthesis. Its CAS number, 1004193-62-7, allows for precise identification in chemical databases, facilitating research and development efforts. As with many isothiocyanates, it may exhibit biological activity, warranting further investigation into its potential uses in medicinal chemistry or as a pesticide. Safety and handling precautions should be observed due to the reactive nature of isothiocyanates.

Formula: C₁₃H₁₂ClN₃S

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

InChI key: InChIKey=QVCXLIQYGGYVIL-UHFFFAOYSA-N

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

Synonyms:

• 1-[(2-Chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-1H-pyrazole
• 1H-Pyrazole, 1-[(2-chlorophenyl)methyl]-4-isothiocyanato-3,5-dimethyl-