Etazolate - ≥95% , CAS No.51022-77-6

CAS: 51022-77-6 Cat. No.: E1073866 Formula: C₁₄H₁₉N₅O₂ Molecular Weight: 289.33 PubChem CID: 3277

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
• IUPAC Name: ethyl 1-ethyl-4-(2-propan-2-ylidenehydrazinyl)pyrazolo[3,4-b]pyridine-5-carboxylate
• InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
• INCHI: 1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
• Isomeric SMILES: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
• Alternate CAS: 51022-77-6
• PubChem CID: 3277
• MeSH Entry Terms: Etazolate;Etazolate Hydrochloride;Hydrochloride, Etazolate;SQ 20009;SQ-20009;SQ20009
• Molecular Weight: 289.33

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: Pyridinecarboxylic acids Vinylogous amides Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Hydrazones Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Hydrazone - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 289.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 289.154 Da
• Monoisotopic Mass: 289.154 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 397.000
• 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