2-ethyl-3-oxidanylidene-hexanoic acid; 2-(4-nitrophenyl)-5-propyl-4H-pyrazol-3-one

Systemtic Name: 2-ethyl-3-oxidanylidene-hexanoic acid; 2-(4-nitrophenyl)-5-propyl-4H-pyrazol-3-one Openeye Name: 2-ethyl-3-oxo-hexanoic acid; 2-(4-nitrophenyl)-5-propyl-4H-pyrazol-3-one CAS Name: 2-ethyl-3-oxohexanoic acid; 2-(4-nitrophenyl)-5-propyl-4H-pyrazol-3-one IUPAC Name: 2-ethyl-3-oxohexanoic acid; 2-(4-nitrophenyl)-5-propyl-4H-pyrazol-3-one Traditional Name: 2-ethyl-3-keto-hexanoic acid; 2-(4-nitrophenyl)-5-propyl-2-pyrazolin-3-one Formula: C20H27N3O6 MolecularWeight: 405.44488

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)[N+](=O)[O-].CCCC(=O)C(CC)C(=O)O

Isomeric SMILES

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)[N+](=O)[O-].CCCC(=O)C(CC)C(=O)O

InChI

InChI=1S/C12H13N3O3.C8H14O3/c1-2-3-9-8-12(16)14(13-9)10-4-6-11(7-5-10)15(17)18;1-3-5-7(9)6(4-2)8(10)11/h4-7H,2-3,8H2,1H3;6H,3-5H2,1-2H3,(H,10,11)