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ethyl 5-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate

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ethyl 5-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
SpectraBase Compound ID 1c4vgf6cHqT
InChI InChI=1S/C16H12F7N3O3/c1-2-29-12(27)10-8-24-26(9-6-4-3-5-7-9)11(10)25-13(28)14(17,18)15(19,20)16(21,22)23/h3-8H,2H2,1H3,(H,25,28)
InChIKey NMUOCMHRTRQPTH-UHFFFAOYSA-N
Mol Weight 427.28 g/mol
Molecular Formula C16H12F7N3O3
Exact Mass 427.076688 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5XBuNB3iBLT
Name Ethyl 5-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 427.076688396 u
Formula C16H12F7N3O3
InChI InChI=1S/C16H12F7N3O3/c1-2-29-12(27)10-8-24-26(9-6-4-3-5-7-9)11(10)25-13(28)14(17,18)15(19,20)16(21,22)23/h3-8H,2H2,1H3,(H,25,28)
InChIKey NMUOCMHRTRQPTH-UHFFFAOYSA-N
Molecular Weight 427.279 g/mol
SMILES N(C1=C(C=NN1C1=CC=CC=C1)C(=O)OCC)C(C(C(C(F)(F)F)(F)F)(F)F)=O