1-(azepan-1-yl)-2-[4-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[oxo-(3-phenyl-1H-pyrazol-5-yl)methyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-ium-1-yl]ethanone Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=CC=C4

InChI

InChI=1S/C22H29N5O2/c28-21(26-10-6-1-2-7-11-26)17-25-12-14-27(15-13-25)22(29)20-16-19(23-24-20)18-8-4-3-5-9-18/h3-5,8-9,16H,1-2,6-7,10-15,17H2,(H,23,24)/p+1