ethyl 5-amino-1-(5-chloro-2-pyridinyl)-1H-pyrazole-4-carboxylate - ≥95% , CAS No.104909-58-2

CAS: 104909-58-2 Cat. No.: E986191 Molecular Weight: 266.69 PubChem CID: 19839370

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)Cl)N
• IUPAC Name: ethyl 5-amino-1-(5-chloropyridin-2-yl)pyrazole-4-carboxylate
• InChIKey: RJRFWQPKYSBYGG-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN4O2/c1-2-18-11(17)8-6-15-16(10(8)13)9-4-3-7(12)5-14-9/h3-6H,2,13H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)Cl)N
• PubChem CID: 19839370
• Molecular Weight: 266.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Pyrazole-4-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 266.680 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 266.057 Da
• Monoisotopic Mass: 266.057 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• 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