5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide , CAS No.204251-18-3

CAS: 204251-18-3 Cat. No.: C1265209 Peso molecular: 173.6 PubChem CID: 1474979

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1C(=O)N)Cl)C
• IUPAC Name: 5-chloro-1,3-dimethylpyrazole-4-carboxamide
• InChIKey: NFSKLGKDBGHLJH-UHFFFAOYSA-N
• INCHI: 1S/C6H8ClN3O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3,(H2,8,11)
• Isómeros SMILES: CC1=NN(C(=C1C(=O)N)Cl)C
• PubChem CID: 1474979
• Peso molecular: 173.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles
        • Level5 Pyrazole carboxylic acids and derivatives
          • Level6 Pyrazole-4-carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Pyrazole carboxylic acids and derivatives
• Direct Parent: Pyrazole-4-carboxamides
• Alternative Parents: Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxamide - Aryl chloride - Aryl halide - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole-4-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position.
• 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: 173.600 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.036 Da
• Monoisotopic Mass: 173.036 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 175.000
• 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