CAS 1004194-65-3: 4-Chloro-1-[(4-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole

Description: 4-Chloro-1-[(4-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole is a chemical compound characterized by its unique structural features, including a pyrazole ring, a chloro substituent, and an isothiocyanate functional group. The presence of the 4-fluorophenyl group enhances its potential for biological activity, making it of interest in pharmaceutical research. This compound is typically a solid at room temperature and may exhibit moderate solubility in organic solvents, depending on the specific conditions. Its isothiocyanate group suggests potential reactivity, particularly in nucleophilic substitution reactions, which can be exploited in synthetic applications. The compound's molecular structure indicates it may possess interesting properties, such as herbicidal or fungicidal activity, which are common in isothiocyanate derivatives. Safety data should be consulted for handling, as compounds with halogenated and isothiocyanate groups can pose health risks. Overall, 4-Chloro-1-[(4-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole represents a versatile compound with potential applications in medicinal chemistry and agrochemicals.

Formula: C₁₁H₇ClFN₃S

InChI: InChI=1S/C11H7ClFN3S/c12-10-6-16(15-11(10)14-7-17)5-8-1-3-9(13)4-2-8/h1-4,6H,5H2

InChI key: InChIKey=IUNJRHGZNRHGQN-UHFFFAOYSA-N

SMILES: FC1=CC=C(C=C1)CN2N=C(N=C=S)C(Cl)=C2

Synonyms:

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

4-Chloro-1-(4-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole

CAS: 1004194-65-3

• Molecular weight: 267.7099914550781

4-Chloro-1-(4-fluoro-benzyl)-3-isothiocyanato-1H-pyrazole

CAS: 1004194-65-3

Versatile small molecule scaffold

• Formula: C₁₁H₇ClFN₃S
• Purity: Min. 95%
• Molecular weight: 267.71 g/mol