N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C96H80Br5ClFN24O6+ — CID 159587537

About N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159587537) has the molecular formula C96H80Br5ClFN24O6+ and a molecular weight of 2119.83 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159587537
• Molecular Formula: C96H80Br5ClFN24O6+
• Molecular Weight: 2119.83 g/mol
• Exact Mass: 2113.23
• IUPAC Name: N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: COc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1OC.COc1ccc(-c2cc(NCc3ccncc3)n3ncc(Br)c3n2)cc1OC.COc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.O[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
• InChI: InChI=1S/2C20H18BrN5O2.C20H17BrN4O.C18H13BrClN5.C18H14BrFN5O/c1-27-17-4-3-14(9-18(17)28-2)16-10-19(23-11-13-5-7-22-8-6-13)26-20(25-16)15(21)12-24-26;1-27-17-6-5-14(8-18(17)28-2)16-9-19(23-11-13-4-3-7-22-10-13)26-20(25-16)15(21)12-24-26;1-26-18-10-6-5-9-15(18)17-11-19(22-12-14-7-3-2-4-8-14)25-20(24-17)16(21)13-23-25;19-15-11-23-25-17(22-10-12-2-1-7-21-9-12)8-16(24-18(15)25)13-3-5-14(20)6-4-13;19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h2*3-10,12,23H,11H2,1-2H3;2-11,13,22H,12H2,1H3;1-9,11,22H,10H2;1-8,10-11,21,26H,9H2/q;;;;+1
• InChIKey: VUMKRIZWXQIDQH-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 320.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.83
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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 N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 159587537) is N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1OC.COc1ccc(-c2cc(NCc3ccncc3)n3ncc(Br)c3n2)cc1OC.COc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.O[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1.

What is the InChIKey of N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is VUMKRIZWXQIDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18BrN5O2.C20H17BrN4O.C18H13BrClN5.C18H14BrFN5O/c1-27-17-4-3-14(9-18(17)28-2)16-10-19(23-11-13-5-7-22-8-6-13)26-20(25-16)15(21)12-24-26;1-27-17-6-5-14(8-18(17)28-2)16-9-19(23-11-13-4-3-7-22-10-13)26-20(25-16)15(21)12-24-26;1-26-18-10-6-5-9-15(18)17-11-19(22-12-14-7-3-2-4-8-14)25-20(24-17)16(21)13-23-25;19-15-11-23-25-17(22-10-12-2-1-7-21-9-12)8-16(24-18(15)25)13-3-5-14(20)6-4-13;19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h2*3-10,12,23H,11H2,1-2H3;2-11,13,22H,12H2,1H3;1-9,11,22H,10H2;1-8,10-11,21,26H,9H2/q;;;;+1.

What are the key properties of N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2119.83 g/mol, XLogP of 21.40, 25 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-bromo-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).