1-methyl-5-morpholino-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile , CAS No.318517-82-7

CAS: 318517-82-7 Cat. No.: M1007309 Peso molecular: 260.22 PubChem CID: 3787592

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(C(=N1)C(F)(F)F)C#N)N2CCOCC2
• IUPAC Name: 1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
• InChIKey: BNCUQRRLEMGBDK-UHFFFAOYSA-N
• INCHI: 1S/C10H11F3N4O/c1-16-9(17-2-4-18-5-3-17)7(6-14)8(15-16)10(11,12)13/h2-5H2,1H3
• Isómeros SMILES: CN1C(=C(C(=N1)C(F)(F)F)C#N)N2CCOCC2
• PubChem CID: 3787592
• Peso molecular: 260.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Morpholines Pyrazoles Heteroaromatic compounds Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Morpholine - Oxazinane - Azole - Heteroaromatic compound - Pyrazole - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Cyanide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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: 260.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 260.088 Da
• Monoisotopic Mass: 260.088 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 347.000
• 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