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2-Thiophenecarboxylic acid, 4-[[1-(3,4-dichlorophenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-yliden]methyl]phenyl ester

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2-Thiophenecarboxylic acid, 4-[[1-(3,4-dichlorophenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-yliden]methyl]phenyl ester
SpectraBase Compound ID 7BvPWCINmhn
InChI InChI=1S/C22H14Cl2N2O3S/c1-13-17(21(27)26(25-13)15-6-9-18(23)19(24)12-15)11-14-4-7-16(8-5-14)29-22(28)20-3-2-10-30-20/h2-12H,1H3/b17-11+
InChIKey GRYIGAVGJLMOMY-GZTJUZNOSA-N
Mol Weight 457.33 g/mol
Molecular Formula C22H14Cl2N2O3S
Exact Mass 456.010219 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IvkF3oFGgRR
Name 2-Thiophenecarboxylic acid, 4-[[1-(3,4-dichlorophenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-yliden]methyl]phenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.010218890 u
Formula C22H14Cl2N2O3S
InChI InChI=1S/C22H14Cl2N2O3S/c1-13-17(21(27)26(25-13)15-6-9-18(23)19(24)12-15)11-14-4-7-16(8-5-14)29-22(28)20-3-2-10-30-20/h2-12H,1H3/b17-11+
InChIKey GRYIGAVGJLMOMY-GZTJUZNOSA-N
Molecular Weight 457.331 g/mol
SMILES C=1C(\C=C\2C(N(N=C2C)C2=CC=C(C(=C2)Cl)Cl)=O)=CC=C(OC(C=2SC=CC2)=O)C1