(1-methyl-1H-pyrazol-5-yl)(morpholino)methanone , CAS No.728003-80-3

CAS: 728003-80-3 Cat. No.: M1260373 Peso molecular: 195.22

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=CC=N1)C(=O)N2CCOCC2
• IUPAC Name: (2-methylpyrazol-3-yl)-morpholin-4-ylmethanone
• InChIKey: DQGJUEWCPMAVLY-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2/c1-11-8(2-3-10-11)9(13)12-4-6-14-7-5-12/h2-3H,4-7H2,1H3
• Peso molecular: 195.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Azole - Pyrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 195.220 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.101 Da
• Monoisotopic Mass: 195.101 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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