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3-chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide

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3-chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SpectraBase Compound ID Fwco40ob4b8
InChI InChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-7-9-15(23)10-8-14)24-21(27)20-18(22)16-5-3-4-6-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKey FARLHMCEFJBVOC-UHFFFAOYSA-N
Mol Weight 413.9 g/mol
Molecular Formula C21H17ClFN3OS
Exact Mass 413.076489 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CtW5mvD2Vxb
Name 3-Chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 413.076489215 u
Formula C21H17ClFN3OS
InChI InChI=1S/C21H17ClFN3OS/c1-12-19(13(2)26(25-12)11-14-7-9-15(23)10-8-14)24-21(27)20-18(22)16-5-3-4-6-17(16)28-20/h3-10H,11H2,1-2H3,(H,24,27)
InChIKey FARLHMCEFJBVOC-UHFFFAOYSA-N
Molecular Weight 413.898 g/mol
SMILES N(C1=C(N(CC=2C=CC(=CC2)F)N=C1C)C)C(C=1SC2=CC=CC=C2C1Cl)=O