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Home> Encyclopedia > Hot Product Listed F   > F5681-0140
1206999-38-3 structure

F5681-0140

Iupac Name:N-(3-chloro-4-fluorophenyl)-2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CAS No.:1206999-38-3
Molecular Weight:399.865
Molecular Formula:C17H19ClFN3O3S (isomer)
Names and Identifiers
Synonyms

AKOS024268076 MCULE-1267134569 MOLPORT-009-740-894 n-(3-chloro-4-fluorophenyl)-2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1h-pyrazol-4-yl)acetamide n-(3-chloro-4-fluorophenyl)-2-[1-(1,1-dioxo-1??-thiolan-3-yl)-3,5-dimethylpyrazol-4-yl]acetamide VU0519018-1

Inchi
InChI=1S/C17H19ClFN3O3S/c1-10-14(8-17(23)20-12-3-4-16(19)15(18)7-12)11(2)22(21-10)13-5-6-26(24,25)9-13/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,23)
InChkey
FHSOUOOPAYWDFX-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)CC(=O)NC3=CC(=C(C=C3)F)Cl
Computational chemical data
  • Molecular Weight:399.865g/mol
  • Molecular Formula:C17H19ClFN3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:399.082
  • Monoisotopic Mass:399.082
  • Complexity:629
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:89.4A^2
  • Heavy Atom Count:26
  • 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: AAADceB7MQBEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHwYYAAAADCrF3iyywJLIAAqq AyVyVHDSBAAhhxAY2CE4ZpgIIDLh19GEpAhgnADoyAccAAAKAAAAAAIAAAAAAAAABAAAAAAAAAAA AA==
 
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