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1H-Pyrrolo[2，3-b]pyridine-3-carboxamide - ≥98%, high purity , CAS No.74420-16-9
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolopyridines
Alternative Parents
Pyridinecarboxamides Pyrrole carboxamides Substituted pyrroles Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyridinecarboxamide - Pyrrolopyridine - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
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.
Names and Identifiers
IUPAC Name
1H-pyrrolo[2,3-b]pyridine-3-carboxamide
INCHI
InChI=1S/C8H7N3O/c9-7(12)6-4-11-8-5(6)2-1-3-10-8/h1-4H,(H2,9,12)(H,10,11)
InChIKey
CQZYCDBHEULOFD-UHFFFAOYSA-N
Smiles
C1=CC2=C(NC=C2C(=O)N)N=C1
Isomeric SMILES
C1=CC2=C(NC=C2C(=O)N)N=C1
PubChem CID
12646035
Molecular Weight
161.16
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
161.160 g/mol
XLogP3
0.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
161.059 Da
Monoisotopic Mass
161.059 Da
Topological Polar Surface Area
71.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
195.000
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
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