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3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-, bis(1-methylethyl) ester

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3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-, bis(1-methylethyl) ester
SpectraBase Compound ID KpTsQQi3hik
InChI InChI=1S/C28H31N3O4S/c1-16(2)34-27(32)23-18(5)29-19(6)24(28(33)35-17(3)4)25(23)21-15-31(20-11-8-7-9-12-20)30-26(21)22-13-10-14-36-22/h7-17,25,29H,1-6H3
InChIKey OVURACHIJMQNSM-UHFFFAOYSA-N
Mol Weight 505.63 g/mol
Molecular Formula C28H31N3O4S
Exact Mass 505.203528 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7sNuTIphiHV
Name 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]-, bis(1-methylethyl) ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 505.203527660 u
Formula C28H31N3O4S
InChI InChI=1S/C28H31N3O4S/c1-16(2)34-27(32)23-18(5)29-19(6)24(28(33)35-17(3)4)25(23)21-15-31(20-11-8-7-9-12-20)30-26(21)22-13-10-14-36-22/h7-17,25,29H,1-6H3
InChIKey OVURACHIJMQNSM-UHFFFAOYSA-N
Molecular Weight 505.633 g/mol
SMILES N1C(=C(C(C(=C1C)C(OC(C)C)=O)C=1C(=NN(C1)C1=CC=CC=C1)C=1SC=CC1)C(OC(C)C)=O)C