ethyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}acetate , CAS No.956393-53-6

CAS: 956393-53-6 Cat. No.: E965835 Peso molecular: 259.69 PubChem CID: 3716979

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CNC(=O)C1=C(N(N=C1C)C)Cl
• IUPAC Name: ethyl 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]acetate
• InChIKey: ROJVLZJDJGMYBW-UHFFFAOYSA-N
• INCHI: 1S/C10H14ClN3O3/c1-4-17-7(15)5-12-10(16)8-6(2)13-14(3)9(8)11/h4-5H2,1-3H3,(H,12,16)
• Isómeros SMILES: CCOC(=O)CNC(=O)C1=C(N(N=C1C)C)Cl
• PubChem CID: 3716979
• Peso molecular: 259.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Pyrazole-4-carboxamides Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Pyrazole-4-carboxamide - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal 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

Propiedades químicas y físicas

• Peso molecular: 259.690 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 259.072 Da
• Monoisotopic Mass: 259.072 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 301.000
• 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