N-(2-aminoethyl)-5-nitro-1H-pyrazole-3-carboxamide - ≥95% , CAS No.1159989-44-2

CAS: 1159989-44-2 Cat. No.: N1037597 Molecular Weight: 199.17 PubChem CID: 135646602

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(NN=C1C(=O)NCCN)[N+](=O)[O-]
• IUPAC Name: N-(2-aminoethyl)-5-nitro-1H-pyrazole-3-carboxamide
• InChIKey: UXEHNLFFMIYUMO-UHFFFAOYSA-N
• INCHI: 1S/C6H9N5O3/c7-1-2-8-6(12)4-3-5(10-9-4)11(13)14/h3H,1-2,7H2,(H,8,12)(H,9,10)
• PubChem CID: 135646602
• Molecular Weight: 199.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrazole-5-carboxamides Nitroaromatic compounds Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Nitroaromatic compound - Pyrazole-5-carboxamide - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Amino acid or derivatives - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic zwitterion - Organic oxygen compound - Primary aliphatic amine - Organic salt - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 199.170 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 199.071 Da
• Monoisotopic Mass: 199.071 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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