1-[4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-4-ium

Systemtic Name: 1-[4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-4-ium Openeye Name: 1-[4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-4-ium CAS Name: 1-[4-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-2-pyrimidinyl]-1,4-diazepan-4-ium IUPAC Name: 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-4-ium Traditional Name: 1-[4-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepan-4-ium Formula: C20H25N6+ MolecularWeight: 349.4527

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C3=NC(=NC=C3)N4CCC[NH2+]CC4

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C3=NC(=NC=C3)N4CCC[NH2+]CC4

InChI

InChI=1S/C20H24N6/c1-15-19(16(2)26(24-15)17-7-4-3-5-8-17)18-9-11-22-20(23-18)25-13-6-10-21-12-14-25/h3-5,7-9,11,21H,6,10,12-14H2,1-2H3/p+1