4-chloro-1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidine - ≥95% , CAS No.23000-49-9

CAS: 23000-49-9 Cat. No.: C987828 Peso molecular: 275.650

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=C1N2C3=C(C=N2)C(=NC=N3)Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine
• InChIKey: AUMCBBIOJZFLSY-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClN5O2/c12-10-9-5-15-16(11(9)14-6-13-10)7-1-3-8(4-2-7)17(18)19/h1-6H
• Peso molecular: 275.650

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: Pyrazolo[3,4-d]pyrimidines Nitrobenzenes Nitroaromatic compounds Halopyrimidines Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolopyrimidine - Pyrazolo[3,4-d]pyrimidine - Nitrobenzene - Nitroaromatic compound - Halopyrimidine - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic 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: 275.650 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 275.021 Da
• Monoisotopic Mass: 275.021 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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