2-(4-nitrophenyl)-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]-5-propyl-pyrazol-3-one

Systemtic Name: 2-(4-nitrophenyl)-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]-5-propyl-pyrazol-3-one Openeye Name: 2-(4-nitrophenyl)-4-[(piperidin-1-ium-4-ylmethylamino)methylene]-5-propyl-pyrazol-3-one CAS Name: 2-(4-nitrophenyl)-4-[(4-piperidin-1-iumylmethylamino)methylidene]-5-propyl-3-pyrazolone IUPAC Name: 2-(4-nitrophenyl)-4-[(piperidin-1-ium-4-ylmethylamino)methylidene]-5-propylpyrazol-3-one Traditional Name: 2-(4-nitrophenyl)-4-[(piperidin-1-ium-4-ylmethylamino)methylene]-5-propyl-2-pyrazolin-3-one Formula: C19H26N5O3+ MolecularWeight: 372.44144

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1=CNCC2CC[NH2+]CC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCC1=NN(C(=O)C1=CNCC2CC[NH2+]CC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H25N5O3/c1-2-3-18-17(13-21-12-14-8-10-20-11-9-14)19(25)23(22-18)15-4-6-16(7-5-15)24(26)27/h4-7,13-14,20-21H,2-3,8-12H2,1H3/p+1