1-(4-chloranyl-2-nitro-phenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium

Systemtic Name: 1-(4-chloranyl-2-nitro-phenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium Openeye Name: 1-(4-chloro-2-nitro-phenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium CAS Name: 1-(4-chloro-2-nitrophenyl)-4-[(1-phenyl-4-pyrazolyl)methyl]piperazin-4-ium IUPAC Name: 1-(4-chloro-2-nitrophenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium Traditional Name: 1-(4-chloro-2-nitro-phenyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-4-ium Formula: C20H21ClN5O2+ MolecularWeight: 398.86604

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CN(N=C2)C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CN(N=C2)C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H20ClN5O2/c21-17-6-7-19(20(12-17)26(27)28)24-10-8-23(9-11-24)14-16-13-22-25(15-16)18-4-2-1-3-5-18/h1-7,12-13,15H,8-11,14H2/p+1