Etazolate - ≥95% , CAS No.51022-77-6

CAS: 51022-77-6 Cat. No.: E1073866 分子式: C₁₄H₁₉N₅O₂ 分子量: 289.33 PubChem CID: 3277

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: 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)
• 異性体SMILES: CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
• 代替CAS番号: 51022-77-6
• PubChem CID: 3277
• MeSH用語: Etazolate;Etazolate Hydrochloride;Hydrochloride, Etazolate;SQ 20009;SQ-20009;SQ20009
• 分子量: 289.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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