5-bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde , CAS No.1314734-59-2

CAS: 1314734-59-2 Cat. No.: B1294786 Molecular Weight: 310.15

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCOC(C1)N2C3=C(C=C(C=N3)Br)C(=N2)C=O
• IUPAC Name: 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde
• InChIKey: YRXAXHQORNJKKC-UHFFFAOYSA-N
• INCHI: 1S/C12H12BrN3O2/c13-8-5-9-10(7-17)15-16(12(9)14-6-8)11-3-1-2-4-18-11/h5-7,11H,1-4H2
• Molecular Weight: 310.15

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: Aryl-aldehydes Pyridines and derivatives Oxanes Aryl bromides Pyrazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Aryl-aldehyde - Aryl bromide - Aryl halide - Oxane - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aldehyde - 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: 310.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 309.011 Da
• Monoisotopic Mass: 309.011 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1