5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

C68H65BBrN11O4 — CID 159391190

About 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (PubChem CID 159391190) has the molecular formula C68H65BBrN11O4 and a molecular weight of 1191.06 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.

Molecular Properties

• Compound Name: 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• PubChem CID: 159391190
• Molecular Formula: C68H65BBrN11O4
• Molecular Weight: 1191.06 g/mol
• Exact Mass: 1189.45
• IUPAC Name: 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• SMILES: CC1(C)OB(c2cccc(CC#N)c2)OC1(C)C.CC1=NCc2ncc(-c3cccc(CC#N)c3)cc21.COc1ccc(Cn2nc(C)c3cc(-c4cccc(CC#N)c4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C23H20N4O.C16H13N3.C15H14BrN3O.C14H18BNO2/c1-16-22-13-20(19-5-3-4-17(12-19)10-11-24)14-25-23(22)27(26-16)15-18-6-8-21(28-2)9-7-18;1-11-15-8-14(9-19-16(15)10-18-11)13-4-2-3-12(7-13)5-6-17;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h3-9,12-14H,10,15H2,1-2H3;2-4,7-9H,5,10H2,1H3;3-8H,9H2,1-2H3;5-7,10H,8H2,1-4H3
• InChIKey: LMDFEBFOERKENZ-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 194.96 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.06
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?

The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (CID 159391190) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.

What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?

The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is CC1(C)OB(c2cccc(CC#N)c2)OC1(C)C.CC1=NCc2ncc(-c3cccc(CC#N)c3)cc21.COc1ccc(Cn2nc(C)c3cc(-c4cccc(CC#N)c4)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?

The InChIKey is LMDFEBFOERKENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O.C16H13N3.C15H14BrN3O.C14H18BNO2/c1-16-22-13-20(19-5-3-4-17(12-19)10-11-24)14-25-23(22)27(26-16)15-18-6-8-21(28-2)9-7-18;1-11-15-8-14(9-19-16(15)10-18-11)13-4-2-3-12(7-13)5-6-17;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h3-9,12-14H,10,15H2,1-2H3;2-4,7-9H,5,10H2,1H3;3-8H,9H2,1-2H3;5-7,10H,8H2,1-4H3.

What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile has a molecular weight of 1191.06 g/mol, XLogP of 13.28, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;2-[3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-yl]phenyl]acetonitrile;2-[3-(5-methyl-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]acetonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 159391190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).