CAS 1004193-56-9

4-Isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole

Description:

4-Isothiocyanato-3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole is a chemical compound characterized by its unique structure, which includes a pyrazole ring substituted with isothiocyanate and methyl groups. The presence of the isothiocyanate functional group (-N=C=S) suggests potential reactivity, particularly in nucleophilic addition reactions, making it of interest in various synthetic applications. The methyl groups at the 3 and 5 positions of the pyrazole ring contribute to its hydrophobic character, potentially influencing its solubility and interaction with biological systems. The para-methylphenylmethyl substituent enhances the compound's lipophilicity, which may affect its pharmacokinetic properties if considered for biological applications. Overall, this compound's structural features suggest it could be explored for use in agrochemicals, pharmaceuticals, or as a building block in organic synthesis, although specific applications would depend on further research into its reactivity and biological activity.

Formula: C₁₄H₁₅N₃S

InChI: InChI=1S/C14H15N3S/c1-10-4-6-13(7-5-10)8-17-12(3)14(15-9-18)11(2)16-17/h4-7H,8H2,1-3H3

InChI key: InChIKey=MGFYGDCCYJWADQ-UHFFFAOYSA-N

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

Synonyms:

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