2-(4-nitro-1H-pyrazol-1-yl)aniline - ≥97% , CAS No.62537-74-0

CAS: 62537-74-0 Cat. No.: N982274 Molecular Weight: 204.190

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)N)N2C=C(C=N2)[N+](=O)[O-]
• IUPAC Name: 2-(4-nitropyrazol-1-yl)aniline
• InChIKey: WSBBKVNZCJZPBV-UHFFFAOYSA-N
• INCHI: 1S/C9H8N4O2/c10-8-3-1-2-4-9(8)12-6-7(5-11-12)13(14)15/h1-6H,10H2
• Molecular Weight: 204.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Nitroaromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Primary amine - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Amine - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 204.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 204.065 Da
• Monoisotopic Mass: 204.065 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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