methyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetate , CAS No.1096440-16-2

CAS: 1096440-16-2 Cat. No.: M974188 Molecular Weight: 321.76 PubChem CID: 3812360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C1C(=O)NC(C2=CC=CC=C2)C(=O)OC)Cl)C
• IUPAC Name: methyl 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetate
• InChIKey: HIWYATPHCFBDQB-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClN3O3/c1-9-11(13(16)19(2)18-9)14(20)17-12(15(21)22-3)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,17,20)
• Isomeric SMILES: CC1=NN(C(=C1C(=O)NC(C2=CC=CC=C2)C(=O)OC)Cl)C
• PubChem CID: 3812360
• Molecular Weight: 321.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Benzene and substituted derivatives Vinylogous halides Vinylogous amides Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Pyrazole-4-carboxamide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Methyl ester - Pyrazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 321.760 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 321.088 Da
• Monoisotopic Mass: 321.088 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1