3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole , CAS No.92289-98-0

CAS: 92289-98-0 Cat. No.: D1330642 Número EC: 169-123-6 PubChem CID: 867786

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1)C)SC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1H-pyrazole
• InChIKey: BHFNSUJWUNYOFK-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-6-4-3-5-9(10)14(15)16/h3-6H,1-2H3,(H,12,13)
• Isómeros SMILES: CC1=C(C(=NN1)C)SC2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 867786

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Pyrazoles Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 249.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.057 Da
• Monoisotopic Mass: 249.057 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 284.000
• 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