1H-pyrazolo[3,4-b]pyridine-5-carbonitrile - ≥97% , CAS No.1234616-67-1

CAS: 1234616-67-1 Cat. No.: H172821 Molecular Weight: 144.13

GRADE & PURITY ≥97%

Synonyms

FT-0696395 | SY047497 | AKOS022717938 | 1H-Pyrazolo[3,4-b]pyridine-5-carbonitrile | SCHEMBL5123068 | 5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDINE | A890726 | DTXSID20725445 | PB22813 | DS-9466 | MFCD17015872 | RB3336 | AM85518 | pyrazolo[3,4-b]pyridine-5-carbonitri

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

FT-0696395 | SY047497 | AKOS022717938 | 1H-Pyrazolo[3, 4-b]pyridine-5-carbonitrile | SCHEMBL5123068 | 5-CYANO-1H-PYRAZOLO[3, 4-B]PYRIDINE | A890726 | DTXSID20725445 | PB22813 | DS-9466 | MFCD17015872 | RB3336 | AM85518 | pyrazolo[3, 4-b]pyridine-5-carbonitri

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC2=C1C=NN2)C#N
• IUPAC Name: 1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• InChIKey: UEWIETUNZIVFLI-UHFFFAOYSA-N
• INCHI: 1S/C7H4N4/c8-2-5-1-6-4-10-11-7(6)9-3-5/h1,3-4H,(H,9,10,11)
• Isomeric SMILES: C1=C(C=NC2=C1C=NN2)C#N
• Molecular Weight: 144.13
• Reaxy-Rn: 28288597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28288597&ln=

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: Pyridines and derivatives Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyridine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen 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: 144.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 144.044 Da
• Monoisotopic Mass: 144.044 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 194.000
• 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