1-methyl-3-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxylic acid , CAS No.1004727-34-7

CAS: 1004727-34-7 Cat. No.: M1048452 Peso molecular: 239.231 Número EC: 852-490-8 PubChem CID: 7174541

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=CC(=N1)C(=O)N2CCOCC2)C(=O)O
• IUPAC Name: 2-methyl-5-(morpholine-4-carbonyl)pyrazole-3-carboxylic acid
• InChIKey: HLHCCAFKPMFFNQ-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O4/c1-12-8(10(15)16)6-7(11-12)9(14)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,15,16)
• Isómeros SMILES: CN1C(=CC(=N1)C(=O)N2CCOCC2)C(=O)O
• PubChem CID: 7174541
• Peso molecular: 239.231

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 Carboxylic acids 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-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxamide - Azole - Pyrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Ether - Dialkyl ether - Carboxylic acid - Azacycle - Oxacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 239.230 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 239.091 Da
• Monoisotopic Mass: 239.091 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 317.000
• 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