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Home> Hot Product Listed T   > T6549982
214839-95-9 structure

T6549982

Iupac Name:N-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]acetamide
CAS No.:214839-95-9
Molecular Weight:183.211
Molecular Formula:C14H14O4 (isomer)
Names and Identifiers
Synonyms

6-[(2-fluorophenyl)methyl]-n-[(furan-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide MCULE-1636893598 MOLPORT-009-532-532 Z295905900

Inchi
InChI=1S/C8H13N3O2/c1-6(12)9-4-2-3-7-5-10-11-8(7)13/h5,7H,2-4H2,1H3,(H,9,12)(H,11,13)
InChkey
BUGXDAMKEBNIJS-UHFFFAOYSA-N
Canonical Smiles
CC(=O)NCCCC1C=NNC1=O
Computational chemical data
  • Molecular Weight:183.211g/mol
  • Molecular Formula:C14H14O4
  • Compound Is Canonicalized:True
  • Exact Mass:183.101
  • Monoisotopic Mass:183.101
  • Complexity:238
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:70.6A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAYAAAADQDBgAQCAALiAAAo ABExEAAQAAAAAAASAIE4AAAAABIAgAAEAAAAHgCAAAAYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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