5-nitro-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid , CAS No.1260384-10-8

CAS: 1260384-10-8 Cat. No.: N1276444 Molecular Weight: 208.13

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(C=NC2=NNC(=C21)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-nitro-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• InChIKey: IKRZBWRXRGSIBG-UHFFFAOYSA-N
• INCHI: 1S/C7H4N4O4/c12-7(13)5-4-1-3(11(14)15)2-8-6(4)10-9-5/h1-2H,(H,12,13)(H,8,9,10)
• Molecular Weight: 208.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Nitroaromatic compounds Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Nitroaromatic compound - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Pyridine - Azole - Pyrazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
• 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

Chemical and Physical Properties

• Molecular Weight: 208.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 208.023 Da
• Monoisotopic Mass: 208.023 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• 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