structure of 3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde

3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde

CAS No.: 1001020-14-9
M. Wt: 164.085
M. Fa: C5H3F3N2O
InChI Key: SDTPLGPGUPPHCY-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1001020-14-9

CAS Number

1001020-14-9

EC Number

833-160-2

MDL Number

MFCD07375188

IUPAC Name

5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

InChI

InChI=1S/C5H3F3N2O/c6-5(7,8)4-3(2-11)1-9-10-4/h1-2H,(H,9,10)

InChIKey

SDTPLGPGUPPHCY-UHFFFAOYSA-N

Canonical SMILES

C1=NNC(=C1C=O)C(F)(F)F

UNSPSC Code

12352100

Physical and chemical properties of 1001020-14-9

Acidity coefficient

8.21±0.50(Predicted)

Boiling Point

285.7±40.0 °C at 760 mmHg

Density

1.5±0.1 g/cm3

Exact Mass

164.019745

Flash Point

126.6±27.3 °C

Index of Refraction

1.487

LogP

1.53

Molecular Formula

C5H3F3N2O

Molecular Weight

164.085

PSA

45.75000

Storage condition

under inert gas (nitrogen or Argon) at 2-8°C

Vapour Pressure

0.0±0.6 mmHg at 25°C

Safety Information of 1001020-14-9

Pictograms

Signal Word

 Warning

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

Applications of 1001020-14-9

3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde has several potential applications:

  • Pharmaceuticals: Its derivatives may serve as lead compounds in drug discovery due to their biological activities.
  • Agrochemicals: The compound may be explored for use in developing new pesticides or herbicides due to its unique chemical properties.
  • Material Science: It can be used as a building block for synthesizing novel materials with specific electronic or optical properties.

The versatility of this compound makes it valuable across various scientific disciplines.

Interaction Studies of 1001020-14-9

Interaction studies involving 3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde focus on its binding affinity to biological targets, such as enzymes or receptors. These studies typically employ techniques like:

  • Molecular Docking: To predict how the compound interacts at the molecular level with target proteins.
  • In Vitro Assays: To evaluate its biological activity against specific cell lines or microbial strains.

Such studies are crucial for understanding the mechanism of action and optimizing the compound's efficacy in therapeutic applications.

Biological Activity of 1001020-14-9

Research indicates that 3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde exhibits biological activity that may be relevant for therapeutic applications. Compounds containing pyrazole moieties have been studied for their anti-inflammatory, antimicrobial, and anticancer properties. The trifluoromethyl group may enhance the compound's bioactivity by improving its metabolic stability and interaction with biological targets.

Physical sample testing spectrum (NMR) of 1001020-14-9

Physical sample testing spectrum (NMR) of 1001020-14-9

Retrosynthesis analysis of 1001020-14-9

  • Route#1

    Cas:1001020-13-8
    Cas:1001020-14-9