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(2E)-3-[1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(3-methylphenyl)-2-propenamide

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(2E)-3-[1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(3-methylphenyl)-2-propenamide
SpectraBase Compound ID Gc1HfUGBLBC
InChI InChI=1S/C27H21ClN4O/c1-19-6-5-9-25(14-19)30-27(33)22(16-29)15-23-18-32(17-20-10-12-24(28)13-11-20)31-26(23)21-7-3-2-4-8-21/h2-15,18H,17H2,1H3,(H,30,33)/b22-15+
InChIKey PXFCXWSVPIYAOA-PXLXIMEGSA-N
Mol Weight 452.95 g/mol
Molecular Formula C27H21ClN4O
Exact Mass 452.140389 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fg2hwUElSsN
Name (2E)-3-[1-(4-Chlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-cyano-N-(3-methylphenyl)-2-propenamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.140389011 u
Formula C27H21ClN4O
InChI InChI=1S/C27H21ClN4O/c1-19-6-5-9-25(14-19)30-27(33)22(16-29)15-23-18-32(17-20-10-12-24(28)13-11-20)31-26(23)21-7-3-2-4-8-21/h2-15,18H,17H2,1H3,(H,30,33)/b22-15+
InChIKey PXFCXWSVPIYAOA-PXLXIMEGSA-N
Molecular Weight 452.945 g/mol
SMILES N(C(\C(=C\C=1C(=NN(C1)CC1=CC=C(C=C1)Cl)C=1C=CC=CC1)C#N)=O)C1=CC(C)=CC=C1