3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid - ≥95% , CAS No.448187-56-2

CAS: 448187-56-2 Cat. No.: N1061790 Peso molecular: 233.18 Número EC: 895-893-4 PubChem CID: 4202176

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C=NN2)C(=O)O
• IUPAC Name: 5-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid
• InChIKey: HIHZVKRTUUSORZ-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O4/c14-10(15)8-5-11-12-9(8)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
• Isómeros SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C=NN2)C(=O)O
• PubChem CID: 4202176
• Peso molecular: 233.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Nitrobenzenes Pyrazole carboxylic acids and derivatives Nitroaromatic compounds Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Nitrobenzene - Nitroaromatic compound - Pyrazole-4-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 233.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 233.044 Da
• Monoisotopic Mass: 233.044 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 317.000
• 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