4-(5-Methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine , CAS No.902023-31-8

CAS: 902023-31-8 Cat. No.: M935165 Molecular Weight: 362.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(C(=NN2C(=C1)N3CCOCC3)C(F)(F)F)C4=CC=CC=C4
• IUPAC Name: 4-[5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
• InChIKey: OPVMIAUAYJNOLS-UHFFFAOYSA-N
• INCHI: 1S/C18H17F3N4O/c1-12-11-14(24-7-9-26-10-8-24)25-17(22-12)15(13-5-3-2-4-6-13)16(23-25)18(19,20)21/h2-6,11H,7-10H2,1H3
• Molecular Weight: 362.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Morpholines Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Pyrimidine - Heteroaromatic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 362.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 362.135 Da
• Monoisotopic Mass: 362.135 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 480.000
• 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