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

Systemtic Name: (4S)-2-(3,4-dichlorophenyl)-5-phenyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one Openeye Name: (4S)-2-(3,4-dichlorophenyl)-5-phenyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one CAS Name: (4S)-2-(3,4-dichlorophenyl)-5-phenyl-4-(1-piperidin-1-iumylmethyl)-4H-pyrazol-3-one IUPAC Name: (4S)-2-(3,4-dichlorophenyl)-5-phenyl-4-(piperidin-1-ium-1-ylmethyl)-4H-pyrazol-3-one Traditional Name: (4S)-2-(3,4-dichlorophenyl)-5-phenyl-4-(piperidin-1-ium-1-ylmethyl)-2-pyrazolin-3-one Formula: C21H22Cl2N3O+ MolecularWeight: 403.32488

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

Isomeric SMILES

C1CC[NH+](CC1)C[C@H]2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

InChI

InChI=1S/C21H21Cl2N3O/c22-18-10-9-16(13-19(18)23)26-21(27)17(14-25-11-5-2-6-12-25)20(24-26)15-7-3-1-4-8-15/h1,3-4,7-10,13,17H,2,5-6,11-12,14H2/p+1/t17-/m0/s1