3-Methyl-1-(4-nitrophenyl)-4-(3-(trifluoromethyl)phenyl)-1H-pyrazol-5-amine , CAS No.852690-94-9

CAS: 852690-94-9 Cat. No.: M1018816 Peso molecular: 362.31 PubChem CID: 2782978

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1C2=CC(=CC=C2)C(F)(F)F)N)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 5-methyl-2-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
• InChIKey: LBDPUEXMHWLHKB-UHFFFAOYSA-N
• INCHI: 1S/C17H13F3N4O2/c1-10-15(11-3-2-4-12(9-11)17(18,19)20)16(21)23(22-10)13-5-7-14(8-6-13)24(25)26/h2-9H,21H2,1H3
• Isómeros SMILES: CC1=NN(C(=C1C2=CC(=CC=C2)C(F)(F)F)N)C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 2782978
• Peso molecular: 362.31

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: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - 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 - Azacycle - Primary amine - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Amine - Alkyl fluoride - 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

• Punto de fusión (°C): 163-165
• Peso molecular: 362.310 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 362.099 Da
• Monoisotopic Mass: 362.099 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 505.000
• 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