1-(2-cyanoethyl)-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid - ≥95% , CAS No.956984-51-3

CAS: 956984-51-3 Cat. No.: C1022002 Peso molecular: 286.240

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=NN(C=C2C(=O)O)CCC#N
• IUPAC Name: 1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
• InChIKey: DVFKYKURBULWSZ-UHFFFAOYSA-N
• INCHI: 1S/C13H10N4O4/c14-5-2-6-16-8-11(13(18)19)12(15-16)9-3-1-4-10(7-9)17(20)21/h1,3-4,7-8H,2,6H2,(H,18,19)
• Peso molecular: 286.240

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 Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Nitriles Organic oxides Hydrocarbon derivatives Organic zwitterions Organooxygen compounds Organopnictogen compounds
• 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 - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - 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: 286.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 286.07 Da
• Monoisotopic Mass: 286.07 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 455.000
• 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