4-amino-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxamide - ≥95% , CAS No.1699683-25-4

CAS: 1699683-25-4 Cat. No.: A946945 Peso molecular: 190.150 Número EC: 834-230-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=NN1CC(F)F)C(=O)N)N
• IUPAC Name: 4-amino-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
• InChIKey: WBWDKDUFPGEVTG-UHFFFAOYSA-N
• INCHI: 1S/C6H8F2N4O/c7-4(8)2-12-1-3(9)5(11-12)6(10)13/h1,4H,2,9H2,(H2,10,13)
• Peso molecular: 190.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrazole-5-carboxamides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Primary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Amine - Alkyl halide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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: 190.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 190.067 Da
• Monoisotopic Mass: 190.067 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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