4-butyryl-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide - ≥90% , CAS No.478259-70-0

CAS: 478259-70-0 Cat. No.: B974147 Peso molecular: 271.32 PubChem CID: 3704505

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)C1=CNC(=C1)C(=O)NCC2=CN=CC=C2
• IUPAC Name: 4-butanoyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• InChIKey: CDJLMLOBQUVOIO-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O2/c1-2-4-14(19)12-7-13(17-10-12)15(20)18-9-11-5-3-6-16-8-11/h3,5-8,10,17H,2,4,9H2,1H3,(H,18,20)
• Isómeros SMILES: CCCC(=O)C1=CNC(=C1)C(=O)NCC2=CN=CC=C2
• PubChem CID: 3704505
• Peso molecular: 271.32

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: Pyrrole carboxamides Aryl alkyl ketones Substituted pyrroles Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - 2-heteroaryl carboxamide - Substituted pyrrole - Pyridine - Heteroaromatic compound - Vinylogous amide - Pyrrole - Secondary carboxylic acid amide - Ketone - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 271.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 271.132 Da
• Monoisotopic Mass: 271.132 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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