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3-nitro-1H-pyrazolo[3,4-b]pyridine - 97%, high purity , CAS No.116855-00-6
Basic Description
Synonyms
SCHEMBL3790051 | AS-54707 | AC-28041 | AKOS015909652 | 3-Nitro-1H-pyrazolo[3,4-b]pyridine | 1H-Pyrazolo[3,4-b]pyridine,3-nitro- | J-512958 | A853786 | TD8029 | 1H-PYRAZOLO[3,4-B]PYRIDINE, 3-NITRO- | PB22574 | CS-0030470 | 3-NITRO-1H-PYRAZOLO[3,4-B]PYRIDIN
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrazolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazolopyridines
Alternative Parents
Nitroaromatic compounds Pyridines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrazolopyridine - Nitroaromatic compound - Pyridine - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Organic oxide - Organic salt - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - 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.
Names and Identifiers
IUPAC Name
3-nitro-2H-pyrazolo[3,4-b]pyridine
INCHI
InChI=1S/C6H4N4O2/c11-10(12)6-4-2-1-3-7-5(4)8-9-6/h1-3H,(H,7,8,9)
InChIKey
BAUHQAOOAIVBTO-UHFFFAOYSA-N
Smiles
C1=CC2=C(NN=C2N=C1)[N+](=O)[O-]
Isomeric SMILES
C1=CC2=C(NN=C2N=C1)[N+](=O)[O-]
Alternate CAS
116855-00-6
PubChem CID
86327327
Molecular Weight
164.12
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
164.120 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
164.033 Da
Monoisotopic Mass
164.033 Da
Topological Polar Surface Area
87.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
192.000
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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