5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C74H55Br5Cl2FN20O4+ — CID 159101715

About 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159101715) has the molecular formula C74H55Br5Cl2FN20O4+ and a molecular weight of 1777.81 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159101715
• Molecular Formula: C74H55Br5Cl2FN20O4+
• Molecular Weight: 1777.81 g/mol
• Exact Mass: 1771.00
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(-c3ccc4c(c3)OCO4)nc12.Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)c(Cl)c1.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C19H16BrFN5O.C19H14BrN5O2.C18H13Br2N5O.C18H12BrCl2N5/c1-12-6-7-13(11-25(12)27)9-22-18-8-17(14-4-2-3-5-16(14)21)24-19-15(20)10-23-26(18)19;20-14-10-23-25-18(22-9-12-2-1-5-21-8-12)7-15(24-19(14)25)13-3-4-16-17(6-13)27-11-26-16;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12;19-14-10-24-26-17(23-9-11-2-1-5-22-8-11)7-16(25-18(14)26)13-4-3-12(20)6-15(13)21/h2-8,10-11,22,27H,9H2,1H3;1-8,10,22H,9,11H2;1-8,10-11,21H,9H2;1-8,10,23H,9H2/q+1
• InChIKey: BZIMEUHMTSESIO-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 264.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.81
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 159101715) is 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(-c3ccc4c(c3)OCO4)nc12.Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c[n+]1O.Clc1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)c(Cl)c1.[O-][n+]1cccc(CNc2cc(-c3ccccc3Br)nc3c(Br)cnn23)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is BZIMEUHMTSESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN5O.C19H14BrN5O2.C18H13Br2N5O.C18H12BrCl2N5/c1-12-6-7-13(11-25(12)27)9-22-18-8-17(14-4-2-3-5-16(14)21)24-19-15(20)10-23-26(18)19;20-14-10-23-25-18(22-9-12-2-1-5-21-8-12)7-15(24-19(14)25)13-3-4-16-17(6-13)27-11-26-16;19-14-6-2-1-5-13(14)16-8-17(25-18(23-16)15(20)10-22-25)21-9-12-4-3-7-24(26)11-12;19-14-10-24-26-17(23-9-11-2-1-5-22-8-11)7-16(25-18(14)26)13-4-3-12(20)6-15(13)21/h2-8,10-11,22,27H,9H2,1H3;1-8,10,22H,9,11H2;1-8,10-11,21H,9H2;1-8,10,23H,9H2/q+1;;;.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1777.81 g/mol, XLogP of 17.28, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-bromophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159101715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).