1H-pyrazolo[3,4-b]pyrazine-3-carboxylic acid - ≥97% , CAS No.1286754-47-9

CAS: 1286754-47-9 Cat. No.: H173221 Molecular Weight: 164.124 PubChem CID: 83480447

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(NN=C2N=C1)C(=O)O
• IUPAC Name: 2H-pyrazolo[3,4-b]pyrazine-3-carboxylic acid
• InChIKey: MWPWLVCWUBHDTP-UHFFFAOYSA-N
• INCHI: 1S/C6H4N4O2/c11-6(12)4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H,11,12)(H,8,9,10)
• Isomeric SMILES: C1=NC2=C(NN=C2N=C1)C(=O)O
• PubChem CID: 83480447
• Molecular Weight: 164.124

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolo[3,4-b]pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolo[3,4-b]pyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-b]pyrazines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Pyrazines Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-b]pyrazine - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Pyrazine - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-b]pyrazines. These are aromatic heterocyclic compounds containing a pyrazole ring and a pyrazine ring fused to one another without sharing a nitrogen atom.
• 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: 164.120 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 164.033 Da
• Monoisotopic Mass: 164.033 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 198.000
• 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