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

Systemtic Name: 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one; 2-ethyl-3-oxidanylidene-hexanoic acid Openeye Name: 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one; 2-ethyl-3-oxo-hexanoic acid CAS Name: 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one; 2-ethyl-3-oxohexanoic acid IUPAC Name: 2-(4-bromophenyl)-5-propyl-4H-pyrazol-3-one; 2-ethyl-3-oxohexanoic acid Traditional Name: 2-(4-bromophenyl)-5-propyl-2-pyrazolin-3-one; 2-ethyl-3-keto-hexanoic acid Formula: C20H27BrN2O4 MolecularWeight: 439.34338

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)Br.CCCC(=O)C(CC)C(=O)O

Isomeric SMILES

CCCC1=NN(C(=O)C1)C2=CC=C(C=C2)Br.CCCC(=O)C(CC)C(=O)O

InChI

InChI=1S/C12H13BrN2O.C8H14O3/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11;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)