3-Nitro-1-(3-trifluoromethyl-benzyl)-1H-pyrazole , CAS No.1001510-37-7

CAS: 1001510-37-7 Cat. No.: N1018825 Peso molecular: 271.199 PubChem CID: 7010175

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)C(F)(F)F)CN2C=CC(=N2)[N+](=O)[O-]
• IUPAC Name: 3-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
• InChIKey: XPSQVBMMYAASCW-UHFFFAOYSA-N
• INCHI: 1S/C11H8F3N3O2/c12-11(13,14)9-3-1-2-8(6-9)7-16-5-4-10(15-16)17(18)19/h1-6H,7H2
• Isómeros SMILES: C1=CC(=CC(=C1)C(F)(F)F)CN2C=CC(=N2)[N+](=O)[O-]
• PubChem CID: 7010175
• Peso molecular: 271.199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitroaromatic compounds Imidolactams Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitroaromatic compound - Imidolactam - Azole - Pyrazole - 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 - Organoheterocyclic compound - Azacycle - Alkyl halide - Organic oxide - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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: 271.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 271.057 Da
• Monoisotopic Mass: 271.057 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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