N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide , CAS No.245747-10-8

CAS: 245747-10-8 Cat. No.: N928534 Peso molecular: 418.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NO1)C)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• InChIKey: LAHVQXKWWOOVLX-UHFFFAOYSA-N
• INCHI: 1S/C17H12F6N4O2/c1-8-14(9(2)29-26-8)15(28)24-10-3-5-11(6-4-10)27-13(17(21,22)23)7-12(25-27)16(18,19)20/h3-7H,1-2H3,(H,24,28)
• Peso molecular: 418.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpyrazoles Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpyrazole - Azole - Isoxazole - Pyrazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 418.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 418.086 Da
• Monoisotopic Mass: 418.086 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• 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