Cas no 1004194-44-8 (1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole)

1-(2-Chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole is a specialized heterocyclic compound featuring a pyrazole core functionalized with a 2-chlorobenzyl group at the 1-position and an isothiocyanate moiety at the 3-position. This structure confers reactivity suitable for applications in organic synthesis, particularly as a versatile intermediate in the preparation of pharmacologically active molecules or agrochemicals. The isothiocyanate group enables selective conjugation with amines or thiols, facilitating the development of targeted derivatives. The 2-chlorophenyl substitution may enhance lipophilicity, influencing binding affinity in biologically relevant systems. The compound’s stability and functional group compatibility make it valuable for exploratory research in medicinal chemistry and material science. Proper handling is advised due to the potential reactivity of the isothiocyanate group.
1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole structure
1004194-44-8 structure
Product Name:1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole
CAS No:1004194-44-8
MF:C11H8ClN3S
MW:249.719319343567
MDL:MFCD04968680
CID:3058462
PubChem ID:7017362
Update Time:2025-06-06

1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 1-(2-Chloro-benzyl)-3-isothiocyanato-1H-pyrazole
    • AKOS B017639
    • ART-CHEM-BB B017639
    • 1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole
    • 1-(2-chlorobenzyl)-3-isothiocyanato-1H-pyrazole
    • 1004194-44-8
    • EN300-229217
    • 1-[(2-chlorophenyl)methyl]-3-isothiocyanatopyrazole
    • DTXSID401205695
    • STK312610
    • AKOS000307028
    • BBL038829
    • 1-[(2-Chlorophenyl)methyl]-3-isothiocyanato-1H-pyrazole
    • MDL： MFCD04968680
    • Inchi： 1S/C11H8ClN3S/c12-10-4-2-1-3-9(10)7-15-6-5-11(14-15)13-8-16/h1-6H,7H2
    • InChI Key： FQSXESPDTDXRMO-UHFFFAOYSA-N
    • SMILES： ClC1C=CC=CC=1CN1C=CC(N=C=S)=N1

Computed Properties

  • Exact Mass: 249.0127461Da
  • Monoisotopic Mass: 249.0127461Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 280
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.2
  • Topological Polar Surface Area: 62.3?2

1-(2-chlorophenyl)methyl-3-isothiocyanato-1H-pyrazole Pricemore >>

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