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4-(2-(3-Chlorobenzoyloxy)propanoyl)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one

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4-(2-(3-Chlorobenzoyloxy)propanoyl)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
SpectraBase Compound ID LE6QJVF5i9W
InChI InChI=1S/C21H19ClN2O4/c1-13-18(20(26)24(23(13)3)17-10-5-4-6-11-17)19(25)14(2)28-21(27)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3
InChIKey OPSNMKPLOLEYQT-UHFFFAOYSA-N
Mol Weight 398.85 g/mol
Molecular Formula C21H19ClN2O4
Exact Mass 398.103335 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6iPTWErbV5a
Name 4-(2-(3-Chlorobenzoyloxy)propanoyl)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.103334796 u
Formula C21H19ClN2O4
InChI InChI=1S/C21H19ClN2O4/c1-13-18(20(26)24(23(13)3)17-10-5-4-6-11-17)19(25)14(2)28-21(27)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3
InChIKey OPSNMKPLOLEYQT-UHFFFAOYSA-N
Molecular Weight 398.846 g/mol
SMILES C=1(C(N(C=2C=CC=CC2)N(C1C)C)=O)C(C(OC(C1=CC(Cl)=CC=C1)=O)C)=O