1H-Pyrazole-3-carboxylic acid, 4-[(2,6-dichlorobenzoyl)amino]- - ≥97% , CAS No.825619-04-3

CAS: 825619-04-3 Cat. No.: H1041785 PubChem CID: 11702155

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C(=O)NC2=C(NN=C2)C(=O)O)Cl
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
• InChIKey: BRZQYVXJAZMSBB-UHFFFAOYSA-N
• INCHI: 1S/C11H7Cl2N3O3/c12-5-2-1-3-6(13)8(5)10(17)15-7-4-14-16-9(7)11(18)19/h1-4H,(H,14,16)(H,15,17)(H,18,19)
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NC2=C(NN=C2)C(=O)O)Cl
• Alternate CAS: 825619-04-3
• PubChem CID: 11702155

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Pyrazole carboxylic acids and derivatives Benzoyl derivatives Dichlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Organooxygen compounds Organochlorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - 1,3-dichlorobenzene - Benzoyl - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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: 300.090 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 298.986 Da
• Monoisotopic Mass: 298.986 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 359.000
• 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