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[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate

CAS 318469-48-6Formula C15H14ClF3N2O2SMW 378.8PubChem 1478807

This is a complex organic compound featuring a pyrazole core, a trifluoromethyl group, a methyl acetate moiety, and a 4-chlorobenzylthio substituent. It is classified as a research-oriented/research-oriented molecule, suggesting potential interest in medicinal chemistry or biochemical research.

Loading RDKit molecule structure...
InChIKey: IZDYFWBPMPIHBR-UHFFFAOYSA-NC15H14ClF3N2O2S | MW 378.8

Chemical Identity

Molecular Formula

C15H14ClF3N2O2S

Molecular Weight

378.8 g/mol

Exact Mass

378.041661

PubChem CID

1478807

IUPAC Name

[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl acetate

SMILES String

CC(=O)OCc1c(C(F)(F)F)nn(C)c1SCc1ccc(Cl)cc1

Names & Synonyms

(5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl acetate[5-{[(4-Chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetateHMS2179M095G-384S(5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylacetate
Show all synonyms
1H-Pyrazole-4-methanol, 5-[[(4-chlorophenyl)methyl]thio]-1-methyl-3-(trifluoromethyl)-, 4-acetate
External Identifiers
SMR000125249MLS000539591CHEMBL1308462DTXSID201115672AKOS005092347

Catalog Overview

[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate is a synthetic organic compound with the chemical formula C15H14ClF3N2O2S and a molecular weight of 378. 80 g/mol. Its structure incorporates a 1H-pyrazole ring substituted with a trifluoromethyl group at position 3, a methyl group at position 1, and a methyl acetate group at position 4. A 4-chlorobenzylthio group is attached at position 5.

Use Context

  • Research chemical sourcing
  • Custom synthesis and catalog availability review
  • COA, SDS, pricing, and fulfillment workflow
Read more catalog context

[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate is a synthetic organic compound with the chemical formula C15H14ClF3N2O2S and a molecular weight of 378.80 g/mol. Its structure incorporates a 1H-pyrazole ring substituted with a trifluoromethyl group at position 3, a methyl group at position 1, and a methyl acetate group at position 4. A 4-chlorobenzylthio group is attached at position 5. This compound's "druglike_bioactive_like" classification indicates its structural characteristics are often found in biologically active molecules, making it a candidate for various research applications, particularly in drug discovery and development.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white crystalline solid

Physical State

solid

Melting Point

91.0 °C

Boiling Point

380.0 °C

Density

1.43 g/cm³

Water Solubility

1.78 × 10⁻⁵ mol/L

Flash Point

244.7 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or under a fume hood to avoid inhalation. Avoid contact with skin and eyes. In case of contact, rinse immediately with plenty of water. Store in a cool, dry place, away from incompatible materials. Refer to the Safety Data Sheet (SDS) for comprehensive safety information before handling.

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