structure of 5-methyl-3-(trifluoromethyl)-1H-pyrazole

5-methyl-3-(trifluoromethyl)-1H-pyrazole

CAS No.: 10010-93-2
M. Wt: 150.102
M. Fa: C5H5F3N2
InChI Key: DLCHCAYDSKIFIN-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 10010-93-2

CAS Number

10010-93-2

EC Number

628-423-1

MDL Number

MFCD00156058

IUPAC Name

5-methyl-3-(trifluoromethyl)-1H-pyrazole

InChI

InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)

InChIKey

DLCHCAYDSKIFIN-UHFFFAOYSA-N

Canonical SMILES

CC1=CC(=NN1)C(F)(F)F

UNSPSC Code

12352100

Physical and chemical properties of 10010-93-2

Acidity coefficient

11.12±0.10(Predicted)

Boiling Point

187.3±35.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

150.040482

Flash Point

67.1±25.9 °C

Index of Refraction

1.429

LogP

1.75

Melting Point

88-90 °C(lit.)

Molecular Formula

C5H5F3N2

Molecular Weight

150.102

PSA

28.68000

Storage condition

Inert atmosphere,Room Temperature

Vapour Pressure

0.9±0.3 mmHg at 25°C

Safety Information of 10010-93-2

Pictograms

Signal Word

Warning

Safety Data Sheet

Supports customized editing of SDS information and downloading in PDF documents.

Applications of 10010-93-2

5-Methyl-3-(trifluoromethyl)-1H-pyrazole finds applications in several fields:

  • Pharmaceuticals: Its derivatives are evaluated for potential use as drugs targeting various diseases due to their biological activities.
  • Agrochemicals: The compound is explored for its efficacy as a pesticide or herbicide due to its ability to interact with biological systems in plants and pests.
  • Material Science: It serves as a building block in synthesizing advanced materials with specific electronic or optical properties.

Interaction Studies of 10010-93-2

Interaction studies involving 5-methyl-3-(trifluoromethyl)-1H-pyrazole often focus on its behavior as a ligand in coordination complexes:

  • Metal Complex Formation: Studies have demonstrated that this compound can form stable complexes with transition metals such as palladium and platinum, influencing their catalytic properties.
  • Biological Interactions: Investigations into its interactions with biological macromolecules suggest potential pathways for drug design, particularly in targeting enzymes or receptors involved in disease processes.

Biological Activity of 10010-93-2

The biological activity of 5-methyl-3-(trifluoromethyl)-1H-pyrazole has been explored in various contexts:

  • Antimicrobial Properties: Some studies indicate that derivatives of this compound exhibit antimicrobial activity, making them potential candidates for developing new antibiotics.
  • Anti-inflammatory Effects: Research has shown that certain pyrazole derivatives can inhibit inflammatory pathways, suggesting therapeutic potential in treating inflammatory diseases.
  • Ligand Behavior: As a ligand, it shows promise in coordination chemistry, influencing the reactivity and selectivity of metal complexes used in catalysis.

Physical sample testing spectrum (NMR) of 10010-93-2

Physical sample testing spectrum (NMR) of 10010-93-2

Retrosynthesis analysis of 10010-93-2

  • Route#1

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  • Route#2

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  • Route#3

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