[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl](morpholino)methanone , CAS No.338400-49-0

CAS: 338400-49-0 Cat. No.: M934260 Molecular Weight: 319.3 PubChem CID: 1471458

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(S2)C(=O)N3CCOCC3)C(=N1)C(F)(F)F
• IUPAC Name: [1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-morpholin-4-ylmethanone
• InChIKey: WISKVYUEUFHHJB-UHFFFAOYSA-N
• INCHI: 1S/C12H12F3N3O2S/c1-17-11-7(9(16-17)12(13,14)15)6-8(21-11)10(19)18-2-4-20-5-3-18/h6H,2-5H2,1H3
• Isomeric SMILES: CN1C2=C(C=C(S2)C(=O)N3CCOCC3)C(=N1)C(F)(F)F
• PubChem CID: 1471458
• Molecular Weight: 319.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Azole - Pyrazole - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 319.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 319.06 Da
• Monoisotopic Mass: 319.06 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 417.000
• 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