Cas no 1076197-51-7 (5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole)

5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole is a fluorinated pyrazole derivative with significant utility in pharmaceutical and agrochemical research. Its structure, featuring a chloro substituent at the 5-position and a trifluoromethyl group at the 3-position, enhances its reactivity and stability, making it a valuable intermediate in synthetic chemistry. The phenyl ring at the 1-position further contributes to its versatility in cross-coupling reactions and functionalization. This compound is particularly useful in the development of bioactive molecules due to its electron-withdrawing groups, which influence binding interactions. Its well-defined chemical properties and high purity make it suitable for precision applications in medicinal chemistry and crop protection studies.
5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole structure
1076197-51-7 structure
Product Name:5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole
CAS No:1076197-51-7
MF:C10H6ClF3N2
MW:246.616251468658
CID:866758
PubChem ID:34175769
Update Time:2025-10-29

5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole
    • 1H-Pyrazole, 5-chloro-1-phenyl-3-(trifluoroMethyl)-
    • 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole
    • 5-Chloro-1-phenyl-3-trifluoromethyl-1H-pyrazole
    • 3-trifluoromethyl-1-phenyl-5-chloropyrazole
    • SCHEMBL4978131
    • CS-0339501
    • 1076197-51-7
    • AKOS015150713
    • DTXSID30652935
    • DSBJWIFNTPHCSS-UHFFFAOYSA-N
    • TS-03395
    • MDL: MFCD08447542
    • Inchi: 1S/C10H6ClF3N2/c11-9-6-8(10(12,13)14)15-16(9)7-4-2-1-3-5-7/h1-6H
    • InChI Key: DSBJWIFNTPHCSS-UHFFFAOYSA-N
    • SMILES: ClC1=CC(C(F)(F)F)=NN1C1C=CC=CC=1

Computed Properties

  • Exact Mass: 246.01700
  • Monoisotopic Mass: 246.0171604g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 241
  • 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: 3.8
  • Topological Polar Surface Area: 17.8?2

Experimental Properties

  • PSA: 17.82000
  • LogP: 3.54450

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Additional information on 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole

5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole: A Comprehensive Overview

5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole, identified by the CAS number 1076197-51-7, is a versatile organic compound that has garnered significant attention in the fields of pharmaceuticals, agrochemicals, and materials science. This compound belongs to the class of pyrazole derivatives, which are known for their diverse biological activities and structural versatility. The molecule features a pyrazole ring substituted with a chlorine atom at position 5, a phenyl group at position 1, and a trifluoromethyl group at position 3. These substituents contribute to its unique chemical properties and biological functions.

The synthesis of 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole typically involves multi-step organic reactions, often utilizing methods such as the Hantzsch dihydropyridine synthesis or the Stetter reaction. Recent advancements in green chemistry have led to more efficient and environmentally friendly synthesis routes, which are increasingly being adopted in both academic and industrial settings. The compound's structure allows for further functionalization, making it a valuable intermediate in the development of novel bioactive molecules.

In terms of biological activity, 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole has demonstrated promising results in various assays. For instance, studies have shown that it exhibits potent antitumor activity by targeting specific oncogenic pathways. Additionally, its ability to modulate key enzymes involved in inflammatory processes makes it a potential candidate for anti-inflammatory drug development. Recent research has also highlighted its role as a lead compound in the design of new-generation pesticides, where it has shown remarkable efficacy against agricultural pests without adverse effects on non-target species.

The electronic properties of 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole make it an attractive candidate for applications in materials science. Its ability to act as an electron-deficient aromatic system renders it useful in the construction of advanced materials such as organic semiconductors and sensors. Recent breakthroughs in nanotechnology have further expanded its potential uses, with researchers exploring its role in the development of novel nanocomposites for energy storage applications.

In conclusion, 5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole stands out as a multifaceted compound with immense potential across various scientific domains. Its unique structure, coupled with recent advancements in synthetic methodologies and biological applications, positions it as a key player in future innovations. As research continues to uncover new facets of its utility, this compound is poised to make significant contributions to both academic and industrial sectors.

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