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1-(2,6-Difluorobenzoyl)-3-[2-(3,4,5-tribromopyrazol-1-yl)ethyl]urea

View entire compound with spectra: 2 NMR, and 1 FTIR

1-(2,6-Difluorobenzoyl)-3-[2-(3,4,5-tribromopyrazol-1-yl)ethyl]urea
SpectraBase Compound ID 5ObcvtAhwsk
InChI InChI=1S/C13H9Br3F2N4O2/c14-9-10(15)21-22(11(9)16)5-4-19-13(24)20-12(23)8-6(17)2-1-3-7(8)18/h1-3H,4-5H2,(H2,19,20,23,24)
InChIKey LNFUTCYEXJDBHJ-UHFFFAOYSA-N
Mol Weight 530.95 g/mol
Molecular Formula C13H9Br3F2N4O2
Exact Mass 527.824371 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EMB2ops7xUb
Name 1-(2,6-Difluorobenzoyl)-3-[2-(3,4,5-tribromopyrazol-1-yl)ethyl]urea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 527.824370870 u
Formula C13H9Br3F2N4O2
InChI InChI=1S/C13H9Br3F2N4O2/c14-9-10(15)21-22(11(9)16)5-4-19-13(24)20-12(23)8-6(17)2-1-3-7(8)18/h1-3H,4-5H2,(H2,19,20,23,24)
InChIKey LNFUTCYEXJDBHJ-UHFFFAOYSA-N
Molecular Weight 530.950 g/mol
SMILES N(C(C1=C(C=CC=C1F)F)=O)C(NCCN1C(=C(C(=N1)Br)Br)Br)=O