(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one

Systemtic Name: (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one Openeye Name: (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one CAS Name: (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(1-piperidin-1-iumylmethyl)-4H-pyrazol-3-one IUPAC Name: (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one Traditional Name: (4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ium-1-ylmethyl)-2-pyrazolin-3-one Formula: C16H20Cl2N3O+ MolecularWeight: 341.2555

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1C[NH+]2CCCCC2)C3=CC(=C(C=C3)Cl)Cl

Isomeric SMILES

CC1=NN(C(=O)[C@H]1C[NH+]2CCCCC2)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C16H19Cl2N3O/c1-11-13(10-20-7-3-2-4-8-20)16(22)21(19-11)12-5-6-14(17)15(18)9-12/h5-6,9,13H,2-4,7-8,10H2,1H3/p+1/t13-/m0/s1