3-[(4E)-4-[[(2-ethylphenyl)amino]methylidene]-5-oxidanylidene-3-propyl-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 3-[(4E)-4-[[(2-ethylphenyl)amino]methylidene]-5-oxidanylidene-3-propyl-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 3-[(4E)-4-[(2-ethylanilino)methylene]-5-oxo-3-propyl-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-[(4E)-4-[(2-ethylanilino)methylidene]-5-oxo-3-propyl-1-pyrazolyl]benzenesulfonic acid IUPAC Name: 3-[(4E)-4-[(2-ethylanilino)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzenesulfonic acid Traditional Name: 3-[(4E)-4-[(2-ethylanilino)methylene]-5-keto-3-propyl-2-pyrazolin-1-yl]besylic acid Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1=CNC2=CC=CC=C2CC)C3=CC(=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCC\1=NN(C(=O)/C1=C/NC2=CC=CC=C2CC)C3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C21H23N3O4S/c1-3-8-20-18(14-22-19-12-6-5-9-15(19)4-2)21(25)24(23-20)16-10-7-11-17(13-16)29(26,27)28/h5-7,9-14,22H,3-4,8H2,1-2H3,(H,26,27,28)/b18-14+