N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide , CAS No.515177-37-4

CAS: 515177-37-4 Cat. No.: N946449 Peso molecular: 273.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C=C1C(=O)NC2=CC3=C(C=C2)OCCO3)C
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrazole-4-carboxamide
• InChIKey: MCXZXLSNFMLOST-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O3/c1-9-11(8-17(2)16-9)14(18)15-10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)
• Peso molecular: 273.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Pyrazole-4-carboxamides Alkyl aryl ethers Para dioxins Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Pyrazole-4-carboxamide - Alkyl aryl ether - Para-dioxin - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 273.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 273.111 Da
• Monoisotopic Mass: 273.111 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• 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