2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetic acid - ≥90% , CAS No.1031235-44-5

CAS: 1031235-44-5 Cat. No.: C935053 Molecular Weight: 307.74 PubChem CID: 3782417

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C1C(=O)NC(C2=CC=CC=C2)C(=O)O)Cl)C
• IUPAC Name: 2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-2-phenylacetic acid
• InChIKey: RPZOCZJKTZOSID-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClN3O3/c1-8-10(12(15)18(2)17-8)13(19)16-11(14(20)21)9-6-4-3-5-7-9/h3-7,11H,1-2H3,(H,16,19)(H,20,21)
• Isomeric SMILES: CC1=NN(C(=C1C(=O)NC(C2=CC=CC=C2)C(=O)O)Cl)C
• PubChem CID: 3782417
• Molecular Weight: 307.74

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
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Pyrazole-4-carboxamides Benzene and substituted derivatives Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Pyrazole-4-carboxamide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid 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: 307.730 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 307.072 Da
• Monoisotopic Mass: 307.072 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• 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