6-Amino-4-(2-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile , CAS No.89607-35-2

CAS: 89607-35-2 Cat. No.: A1054922 Peso molecular: 270.27 Número EC: 168-000-4 PubChem CID: 600140

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3F
• IUPAC Name: 6-amino-4-(2-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• InChIKey: VCYNMKHKCLKODE-UHFFFAOYSA-N
• INCHI: 1S/C14H11FN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)
• Isómeros SMILES: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3F
• PubChem CID: 600140
• Peso molecular: 270.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Pyrazoles Heteroaromatic compounds Ketene acetals Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Ketene acetal or derivatives - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 270.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 270.092 Da
• Monoisotopic Mass: 270.092 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1