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1-(2-Fluorobenzyl)-1H-pyrazolo[3，4-b]pyridine-3-carboximidamide - ≥95%, high purity , CAS No.256376-68-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrazolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazolopyridines
Alternative Parents
Fluorobenzenes Pyridines and derivatives Aryl fluorides Pyrazoles Heteroaromatic compounds Carboximidamides Carboxamidines Azacyclic compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrazolopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Azole - Pyrazole - Amidine - Azacycle - Carboximidamide - Carboxylic acid amidine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen 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.
Names and Identifiers
IUPAC Name
1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carboximidamide
INCHI
InChI=1S/C14H12FN5/c15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17/h1-7H,8H2,(H3,16,17)
InChIKey
LQCFFAGUCURQEC-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)CN2C3=C(C=CC=N3)C(=N2)C(=N)N)F
Isomeric SMILES
C1=CC=C(C(=C1)CN2C3=C(C=CC=N3)C(=N2)C(=N)N)F
PubChem CID
11403986
Molecular Weight
269.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
269.280 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
269.108 Da
Monoisotopic Mass
269.108 Da
Topological Polar Surface Area
80.600 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
363.000
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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