3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol

C112H116Br6F3N30O6S+ — CID 159142653

About 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol

3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol (PubChem CID 159142653) has the molecular formula C112H116Br6F3N30O6S+ and a molecular weight of 2546.85 g/mol. Its IUPAC name is 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol.

Molecular Properties

• Compound Name: 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
• PubChem CID: 159142653
• Molecular Formula: C112H116Br6F3N30O6S+
• Molecular Weight: 2546.85 g/mol
• Exact Mass: 2539.45
• IUPAC Name: 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12.CC(C)(O)[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1OCC(F)(F)F.[O-][n+]1cccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(C3CCCCC3)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C21H26BrN5O.C20H16BrF3N5O2.C19H22BrN5O.C18H20BrN5O.C18H20BrN5.C16H12BrN5OS/c1-21(2,28)16-8-4-3-7-15(16)18-10-19(24-12-14-6-5-9-23-11-14)27-20(26-18)17(22)13-25-27;21-15-10-26-29-17(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;20-16-11-23-25-18(22-10-13-4-3-7-21-9-13)8-17(24-19(16)25)15-6-2-1-5-14(15)12-26;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h5-6,9-11,13,15-16,24,28H,3-4,7-8,12H2,1-2H3;1-8,10-11,25,30H,9,12H2;3-4,7-9,11,14-15,22,26H,1-2,5-6,10,12H2;4-5,8-9,11-12,14,20H,1-3,6-7,10H2;4-5,8-10,12,14,21H,1-3,6-7,11H2;1-7,9-10,18H,8H2/q;+1;;;;/t15-,16+;;14-,15-;;;/m1.1.../s1
• InChIKey: JVTONPINSAIJTL-VXBOCQHKSA-N
• XLogP: 24.34
• TPSA: 419.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2546.85
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol?

The IUPAC name of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol (CID 159142653) is 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol.

What is the SMILES notation for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol?

The canonical SMILES for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol is Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12.CC(C)(O)[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.OC[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.O[n+]1cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)ccc1OCC(F)(F)F.[O-][n+]1cccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(C3CCCCC3)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol?

The InChIKey is JVTONPINSAIJTL-VXBOCQHKSA-N. The full InChI is InChI=1S/C21H26BrN5O.C20H16BrF3N5O2.C19H22BrN5O.C18H20BrN5O.C18H20BrN5.C16H12BrN5OS/c1-21(2,28)16-8-4-3-7-15(16)18-10-19(24-12-14-6-5-9-23-11-14)27-20(26-18)17(22)13-25-27;21-15-10-26-29-17(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;20-16-11-23-25-18(22-10-13-4-3-7-21-9-13)8-17(24-19(16)25)15-6-2-1-5-14(15)12-26;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h5-6,9-11,13,15-16,24,28H,3-4,7-8,12H2,1-2H3;1-8,10-11,25,30H,9,12H2;3-4,7-9,11,14-15,22,26H,1-2,5-6,10,12H2;4-5,8-9,11-12,14,20H,1-3,6-7,10H2;4-5,8-10,12,14,21H,1-3,6-7,11H2;1-7,9-10,18H,8H2/q;+1;;;;/t15-,16+;;14-,15-;;;/m1.1.../s1.

What are the key properties of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol?

3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol has a molecular weight of 2546.85 g/mol, XLogP of 24.34, 28 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)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-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol is sourced from PubChem (CID 159142653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).