4-{2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl}morpholine , CAS No.1007029-88-0

CAS: 1007029-88-0 Cat. No.: F928340 Molecular Weight: 275.33 PubChem CID: 1487678

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCC2=C(NN=C2)C3=CC=C(C=C3)F
• IUPAC Name: 4-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]morpholine
• InChIKey: AJRYPBJFAMIIPG-UHFFFAOYSA-N
• INCHI: 1S/C15H18FN3O/c16-14-3-1-12(2-4-14)15-13(11-17-18-15)5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H,17,18)
• Isomeric SMILES: C1COCCN1CCC2=C(NN=C2)C3=CC=C(C=C3)F
• PubChem CID: 1487678
• Molecular Weight: 275.33

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: Fluorobenzenes Aralkylamines Morpholines Aryl fluorides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Benzenoid - Oxazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 275.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 275.143 Da
• Monoisotopic Mass: 275.143 Da
• Topological Polar Surface Area: 41.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 291.000
• 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