3-(1H-imidazol-1-ylcarbonyl)-1-methyl-1H-indazole , CAS No.148672-80-4

CAS: 148672-80-4 Cat. No.: H985355 Peso molecular: 226.24 PubChem CID: 10823109

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=N1)C(=O)N3C=CN=C3
• IUPAC Name: imidazol-1-yl-(1-methylindazol-3-yl)methanone
• InChIKey: ACWOWQOLWCGQCZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10N4O/c1-15-10-5-3-2-4-9(10)11(14-15)12(17)16-7-6-13-8-16/h2-8H,1H3
• Isómeros SMILES: CN1C2=CC=CC=C2C(=N1)C(=O)N3C=CN=C3
• PubChem CID: 10823109
• Peso molecular: 226.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazole-3-carboxamides
• Alternative Parents: Pyrazole-5-carboxamides N-acylimidazoles Carbonylimidazoles Benzenoids Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - Pyrazole-5-carboxamide - N-acylimidazole - Imidazole-1-carbonyl group - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Pyrazole - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with 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: 226.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.085 Da
• Monoisotopic Mass: 226.085 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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