N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide , CAS No.314049-15-5

CAS: 314049-15-5 Cat. No.: N928405 Molecular Weight: 559.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)NC4=CC(=CC(=C4)OC5=CC=C(C=C5)Cl)[N+](=O)[O-]
• IUPAC Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• InChIKey: ASFJZWFKFXWXJJ-UHFFFAOYSA-N
• INCHI: 1S/C24H13ClF3N5O4S/c25-13-3-5-16(6-4-13)37-17-9-14(8-15(10-17)33(35)36)29-23(34)19-12-22-30-18(20-2-1-7-38-20)11-21(24(26,27)28)32(22)31-19/h1-12H,(H,29,34)
• Molecular Weight: 559.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Diphenylethers Diarylethers Pyrimidinecarboxamides Pyrazolo[1,5-a]pyrimidines Nitrobenzenes 2-heteroaryl carboxamides Nitroaromatic compounds Pyrazole-5-carboxamides Phenol ethers Phenoxy compounds Chlorobenzenes Aryl chlorides Heteroaromatic compounds Thiophenes Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organofluorides Organochlorides Organic zwitterions Organic oxides Alkyl fluorides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Diphenylether - Diaryl ether - Nitrobenzene - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrimidinecarboxamide - 2-heteroaryl carboxamide - Phenoxy compound - Nitroaromatic compound - Phenol ether - Pyrazole-5-carboxamide - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Thiophene - C-nitro compound - Carboxamide group - Organic nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Organoheterocyclic compound - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic zwitterion - Organic oxygen compound - Organohalogen compound - Alkyl halide - Organochloride - Organic nitrogen compound - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 559.900 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 559.033 Da
• Monoisotopic Mass: 559.033 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 862.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1