4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid - ≥97% , CAS No.76424-48-1

CAS: 76424-48-1 Cat. No.: N1016977 Molecular Weight: 199.160 EC Number: 156-401-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCC1=C(C(=NN1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
• InChIKey: WTLTYNIWFANVBQ-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12)
• Molecular Weight: 199.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Nitro fatty acids Pyrazole carboxylic acids and derivatives Nitroaromatic compounds Heterocyclic fatty acids Heteroaromatic compounds Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Hydrazones Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aromatic amine - Nitro fatty acid - Nitroaromatic compound - Pyrazole-3-carboxylic acid or derivatives - Heterocyclic fatty acid - Fatty acyl - Heteroaromatic compound - Pyrazole - Azole - Amino acid - Organic nitro compound - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Hydrazone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 199.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 199.059 Da
• Monoisotopic Mass: 199.059 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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