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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide

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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide
SpectraBase Compound ID JZ9RHaEFLLN
InChI InChI=1S/C20H13ClF3N5O2/c21-15-7-6-12(20(22,23)24)8-16(15)27-17(30)10-28-11-25-18-14(19(28)31)9-26-29(18)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,27,30)
InChIKey DMFNOZGKHJYLRN-UHFFFAOYSA-N
Mol Weight 447.81 g/mol
Molecular Formula C20H13ClF3N5O2
Exact Mass 447.070987 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1IwkbTbRRoL
Name N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-D]pyrimidin-5-yl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 447.070986866 u
Formula C20H13ClF3N5O2
InChI InChI=1S/C20H13ClF3N5O2/c21-15-7-6-12(20(22,23)24)8-16(15)27-17(30)10-28-11-25-18-14(19(28)31)9-26-29(18)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,27,30)
InChIKey DMFNOZGKHJYLRN-UHFFFAOYSA-N
Molecular Weight 447.805 g/mol
SMILES N(C=1C=C(C(F)(F)F)C=CC1Cl)C(CN1C=NC2=C(C1=O)C=NN2C=1C=CC=CC1)=O