1-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]-1,4-diazepan-4-ium

Systemtic Name: 1-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]-1,4-diazepan-4-ium Openeye Name: 1-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]-1,4-diazepan-4-ium CAS Name: 1-[4-[1-(4-methoxyphenyl)-4-pyrazolyl]-2-pyrimidinyl]-1,4-diazepan-4-ium IUPAC Name: 1-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]-1,4-diazepan-4-ium Traditional Name: 1-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl]-1,4-diazepan-4-ium Formula: C19H23N6O+ MolecularWeight: 351.42552

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C=C(C=N2)C3=NC(=NC=C3)N4CCC[NH2+]CC4

Isomeric SMILES

COC1=CC=C(C=C1)N2C=C(C=N2)C3=NC(=NC=C3)N4CCC[NH2+]CC4

InChI

InChI=1S/C19H22N6O/c1-26-17-5-3-16(4-6-17)25-14-15(13-22-25)18-7-9-21-19(23-18)24-11-2-8-20-10-12-24/h3-7,9,13-14,20H,2,8,10-12H2,1H3/p+1