3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C78H67Br4ClF4N20O8+4 — CID 158662012

About 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158662012) has the molecular formula C78H67Br4ClF4N20O8+4 and a molecular weight of 1843.59 g/mol. Its IUPAC name is 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158662012
• Molecular Formula: C78H67Br4ClF4N20O8+4
• Molecular Weight: 1843.59 g/mol
• Exact Mass: 1838.18
• IUPAC Name: 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCOc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COc1c(Cl)cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1OCC(F)(F)F
• InChI: InChI=1S/C20H16BrF3N5O2.C20H19BrN5O2.C19H16BrClN5O2.C19H16BrFN5O2/c21-15-10-26-29-17(8-16(27-19(15)29)14-4-2-1-3-5-14)25-9-13-6-7-18(28(30)11-13)31-12-20(22,23)24;1-2-28-19-9-8-14(13-25(19)27)11-22-18-10-17(15-6-4-3-5-7-15)24-20-16(21)12-23-26(18)20;1-28-19-15(21)7-12(11-25(19)27)9-22-17-8-16(13-5-3-2-4-6-13)24-18-14(20)10-23-26(17)18;1-28-18-7-6-12(11-25(18)27)9-22-17-8-16(13-4-2-3-5-15(13)21)24-19-14(20)10-23-26(17)19/h1-8,10-11,25,30H,9,12H2;3-10,12-13,22,27H,2,11H2,1H3;2*2-8,10-11,22,27H,9H2,1H3/q4*+1
• InChIKey: INXAERXGYGZZPB-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 302.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.59
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158662012) is 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CCOc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COc1c(Cl)cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1OCC(F)(F)F.

What is the InChIKey of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is INXAERXGYGZZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N5O2.C20H19BrN5O2.C19H16BrClN5O2.C19H16BrFN5O2/c21-15-10-26-29-17(8-16(27-19(15)29)14-4-2-1-3-5-14)25-9-13-6-7-18(28(30)11-13)31-12-20(22,23)24;1-2-28-19-9-8-14(13-25(19)27)11-22-18-10-17(15-6-4-3-5-7-15)24-20-16(21)12-23-26(18)20;1-28-19-15(21)7-12(11-25(19)27)9-22-17-8-16(13-5-3-2-4-6-13)24-18-14(20)10-23-26(17)18;1-28-18-7-6-12(11-25(18)27)9-22-17-8-16(13-4-2-3-5-15(13)21)24-19-14(20)10-23-26(17)19/h1-8,10-11,25,30H,9,12H2;3-10,12-13,22,27H,2,11H2,1H3;2*2-8,10-11,22,27H,9H2,1H3/q4*+1.

What are the key properties of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1843.59 g/mol, XLogP of 15.33, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158662012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).