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1H-pyrazole-3-carboxylic acid, 1-methyl-, 4-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]carbonyl]phenyl ester

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

1H-pyrazole-3-carboxylic acid, 1-methyl-, 4-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]carbonyl]phenyl ester
SpectraBase Compound ID GTjl6ZGO1vV
InChI InChI=1S/C21H18N4O3S/c1-25-11-10-17(24-25)21(27)28-14-8-6-13(7-9-14)19(26)23-20-16(12-22)15-4-2-3-5-18(15)29-20/h6-11H,2-5H2,1H3,(H,23,26)
InChIKey HEGRFGTYGNEFSG-UHFFFAOYSA-N
Mol Weight 406.46 g/mol
Molecular Formula C21H18N4O3S
Exact Mass 406.109962 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LqJgjEgDD4d
Name 1H-Pyrazole-3-carboxylic acid, 1-methyl-, 4-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]carbonyl]phenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 406.109961627 u
Formula C21H18N4O3S
InChI InChI=1S/C21H18N4O3S/c1-25-11-10-17(24-25)21(27)28-14-8-6-13(7-9-14)19(26)23-20-16(12-22)15-4-2-3-5-18(15)29-20/h6-11H,2-5H2,1H3,(H,23,26)
InChIKey HEGRFGTYGNEFSG-UHFFFAOYSA-N
Molecular Weight 406.460 g/mol
SMILES C1(=C(C=2CCCCC2S1)C#N)NC(C1=CC=C(OC(C2=NN(C)C=C2)=O)C=C1)=O