3-(3-(((1,5-Dimethyl-1H-pyrazol-4-yl)methyl)carbamoyl)-1H-pyrazol-1-yl)propanoic acid , CAS No.1006453-95-7

CAS: 1006453-95-7 Cat. No.: D982696 Peso molecular: 291.310

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=NN1C)CNC(=O)C2=NN(C=C2)CCC(=O)O
• IUPAC Name: 3-[3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
• InChIKey: IFIBMULQNQCRRX-UHFFFAOYSA-N
• INCHI: 1S/C13H17N5O3/c1-9-10(8-15-17(9)2)7-14-13(21)11-3-5-18(16-11)6-4-12(19)20/h3,5,8H,4,6-7H2,1-2H3,(H,14,21)(H,19,20)
• Peso molecular: 291.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrazole-5-carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Azole - Pyrazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
• 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: 291.310 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 291.133 Da
• Monoisotopic Mass: 291.133 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• 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