2-[4-[(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C22H23ClN5O2S+ MolecularWeight: 456.96832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)Cl)C4=CC=CC=C4

Isomeric SMILES

CC1=NN(C(=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)Cl)C4=CC=CC=C4

InChI

InChI=1S/C22H22ClN5O2S/c1-17-20(22(23)28(25-17)19-8-3-2-4-9-19)16-26-11-13-27(14-12-26)31(29,30)21-10-6-5-7-18(21)15-24/h2-10H,11-14,16H2,1H3/p+1