3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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

C39H33Br2F3N10O4+2 — CID 158001368

About 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 158001368) has the molecular formula C39H33Br2F3N10O4+2 and a molecular weight of 922.56 g/mol. Its IUPAC name is 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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: 158001368
• Molecular Formula: C39H33Br2F3N10O4+2
• Molecular Weight: 922.56 g/mol
• Exact Mass: 920.10
• IUPAC Name: 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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: COc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1OCC(F)(F)F
• InChI: InChI=1S/C20H16BrF3N5O2.C19H17BrN5O2/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;1-27-18-8-7-13(12-24(18)26)10-21-17-9-16(14-5-3-2-4-6-14)23-19-15(20)11-22-25(17)19/h1-8,10-11,25,30H,9,12H2;2-9,11-12,21,26H,10H2,1H3/q2*+1
• InChIKey: UYJRQVYDSBZISL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 151.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.56
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 158001368) is 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 COc1ccc(CNc2cc(-c3ccccc3)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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 UYJRQVYDSBZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N5O2.C19H17BrN5O2/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;1-27-18-8-7-13(12-24(18)26)10-21-17-9-16(14-5-3-2-4-6-14)23-19-15(20)11-22-25(17)19/h1-8,10-11,25,30H,9,12H2;2-9,11-12,21,26H,10H2,1H3/q2*+1.

What are the key properties of 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 922.56 g/mol, XLogP of 7.54, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[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 158001368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).