ethyl 4-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-5-butyl-2-(2-chloranyl-5-nitro-phenyl)pyrazole-3-carboxylate

Systemtic Name: ethyl 4-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-5-butyl-2-(2-chloranyl-5-nitro-phenyl)pyrazole-3-carboxylate Openeye Name: ethyl 4-[(4-bromo-2-fluoro-phenyl)methyl]-5-butyl-2-(2-chloro-5-nitro-phenyl)pyrazole-3-carboxylate CAS Name: 4-[(4-bromo-2-fluorophenyl)methyl]-5-butyl-2-(2-chloro-5-nitrophenyl)-3-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4-bromo-2-fluorophenyl)methyl]-5-butyl-2-(2-chloro-5-nitrophenyl)pyrazole-3-carboxylate Traditional Name: 4-(4-bromo-2-fluoro-benzyl)-5-butyl-2-(2-chloro-5-nitro-phenyl)pyrazole-3-carboxylic acid ethyl ester Formula: C23H22BrClFN3O4 MolecularWeight: 538.793883

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=C1CC2=C(C=C(C=C2)Br)F)C(=O)OCC)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CCCCC1=NN(C(=C1CC2=C(C=C(C=C2)Br)F)C(=O)OCC)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C23H22BrClFN3O4/c1-3-5-6-20-17(11-14-7-8-15(24)12-19(14)26)22(23(30)33-4-2)28(27-20)21-13-16(29(31)32)9-10-18(21)25/h7-10,12-13H,3-6,11H2,1-2H3