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[4-bromo-3-(3-chloroquioxalin-2-yl)-1-phenyl-1H-pyrazol-5-yl]methyl acetate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

[4-bromo-3-(3-chloroquioxalin-2-yl)-1-phenyl-1H-pyrazol-5-yl]methyl acetate
SpectraBase Compound ID 15FdII4iV3G
InChI InChI=1S/C20H14BrClN4O2/c1-12(27)28-11-16-17(21)18(25-26(16)13-7-3-2-4-8-13)19-20(22)24-15-10-6-5-9-14(15)23-19/h2-10H,11H2,1H3
InChIKey GGMLWZUHAJAQHG-UHFFFAOYSA-N
Mol Weight 457.72 g/mol
Molecular Formula C20H14BrClN4O2
Exact Mass 455.998866 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H4VXX19LDl3
Name [4-Bromo-3-(3-chloroquioxalin-2-yl)-1-phenyl-1H-pyrazol-5-yl]methyl acetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.998866405 u
Formula C20H14BrClN4O2
InChI InChI=1S/C20H14BrClN4O2/c1-12(27)28-11-16-17(21)18(25-26(16)13-7-3-2-4-8-13)19-20(22)24-15-10-6-5-9-14(15)23-19/h2-10H,11H2,1H3
InChIKey GGMLWZUHAJAQHG-UHFFFAOYSA-N
Molecular Weight 457.715 g/mol
SMILES C1(=NN(C=2C=CC=CC2)C(=C1Br)COC(=O)C)C1=NC2=CC=CC=C2N=C1Cl