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alpha-(1,3,5-Trimethylpyrazol-4-yl)-p-cresol, m-(trifluoromethyl)carbanilate (ester)
SpectraBase Compound ID 6T1Tul1nG2u
InChI InChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(3)26-13)11-15-7-9-18(10-8-15)29-20(28)25-17-6-4-5-16(12-17)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,28)
InChIKey SDVXOUOOBLTDTN-UHFFFAOYSA-N
Mol Weight 403.41 g/mol
Molecular Formula C21H20F3N3O2
Exact Mass 403.150761 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1qi5HFfnyrZ
Name alpha-(1,3,5-Trimethylpyrazol-4-yl)-p-cresol, m-(trifluoromethyl)carbanilate (ester)
Comments Computed using HOSE algorithm
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Exact Mass 403.150761383 u
Formula C21H20F3N3O2
InChI InChI=1S/C21H20F3N3O2/c1-13-19(14(2)27(3)26-13)11-15-7-9-18(10-8-15)29-20(28)25-17-6-4-5-16(12-17)21(22,23)24/h4-10,12H,11H2,1-3H3,(H,25,28)
InChIKey SDVXOUOOBLTDTN-UHFFFAOYSA-N
Molecular Weight 403.405 g/mol
SMILES CC=1C(=C(N(N1)C)C)CC1=CC=C(OC(=O)NC2=CC=CC(=C2)C(F)(F)F)C=C1