62597-88-0

Basic information

• Product Name: Acetamide, N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-
• CAS NO: 62597-88-0
• Molecular Formula: C12H10N4O
• Molecular Weight: 226.238
• Mol File: 62597-88-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: Acetamide, N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-(CAS DataBase Reference)
• NIST Chemistry Reference: Acetamide, N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-(62597-88-0)
• EPA Substance Registry System: Acetamide, N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-(62597-88-0)

Safety Data

• Hazardous Substances Data: 62597-88-0(Hazardous Substances Data)

Upstream product

• 5334-43-0 5-Amino-4-cyano-1-phenylpyrazole 
• 75-36-5 acetyl chloride 
• 100-63-0 phenylhydrazine 
• 108-24-7 acetic anhydride 

Relevant articles and documents

Identification of 1-phenyl-4-cyano-5-aminopyrazoles as novel ecdysone receptor ligands by virtual screening, structural optimization, and biological evaluations

Ecdysteroids initiate the molting process in insects by binding to the ecdysone receptor (EcR), which is a promising target for identifying insect growth regulators. This paper presents an in silico/in vitro screening procedure for identifying new EcR ligands. The three-step virtual screening procedure uses a three-dimensional pharmacophore model, docking and Molecular Mechanics/Poisson–Boltzmann Surface Area (MM/PBSA) rescoring routine. A novel hit (VS14) with good binding activity against Plutella xylostella EcR was identified from a library of over 200,000 chemicals. Subsequently, the 1-phenyl-4-cyano-5-aminopyrazole scaffold and twelve EcR ligands were synthesized. Their IC50 values against Plutella xylostella EcR ranged from 0.64 to 23.21?μm. Furthermore, a preliminary analysis of the structure–activity relationship for novel scaffolds provided a basis for designing new ligands with improved activity.