1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium

Systemtic Name: 1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Openeye Name: 1-[[3-(3-fluorophenyl)-1-(m-tolyl)pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium CAS Name: 1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)-4-pyrazolyl]methyl]-4-(2-pyrimidinyl)-1,4-diazepan-1-ium IUPAC Name: 1-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Traditional Name: 1-[[3-(3-fluorophenyl)-1-(m-tolyl)pyrazol-4-yl]methyl]-4-(2-pyrimidyl)-1,4-diazepan-1-ium Formula: C26H28FN6+ MolecularWeight: 443.539123

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)C[NH+]4CCCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CC1=CC(=CC=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)C[NH+]4CCCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C26H27FN6/c1-20-6-2-9-24(16-20)33-19-22(25(30-33)21-7-3-8-23(27)17-21)18-31-12-5-13-32(15-14-31)26-28-10-4-11-29-26/h2-4,6-11,16-17,19H,5,12-15,18H2,1H3/p+1