8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C34H40BBrN6O2 — CID 157278045

About 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 157278045) has the molecular formula C34H40BBrN6O2 and a molecular weight of 655.45 g/mol. Its IUPAC name is 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

• Compound Name: 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• PubChem CID: 157278045
• Molecular Formula: C34H40BBrN6O2
• Molecular Weight: 655.45 g/mol
• Exact Mass: 654.25
• IUPAC Name: 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• SMILES: C.C.Cc1cnn(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)c1.Cc1cnn(-c2cc3cccc(Br)c3cn2)c1
• InChI: InChI=1S/C19H22BN3O2.C13H10BrN3.2CH4/c1-13-10-22-23(12-13)17-9-14-7-6-8-16(15(14)11-21-17)20-24-18(2,3)19(4,5)25-20;1-9-6-16-17(8-9)13-5-10-3-2-4-12(14)11(10)7-15-13;;/h6-12H,1-5H3;2-8H,1H3;2*1H4
• InChIKey: AZIHECGLPGRCNF-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.45
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?

The IUPAC name of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 157278045) is 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

What is the SMILES notation for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?

The canonical SMILES for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is C.C.Cc1cnn(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)c1.Cc1cnn(-c2cc3cccc(Br)c3cn2)c1.

What is the InChIKey of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?

The InChIKey is AZIHECGLPGRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2.C13H10BrN3.2CH4/c1-13-10-22-23(12-13)17-9-14-7-6-8-16(15(14)11-21-17)20-24-18(2,3)19(4,5)25-20;1-9-6-16-17(8-9)13-5-10-3-2-4-12(14)11(10)7-15-13;;/h6-12H,1-5H3;2-8H,1H3;2*1H4.

What are the key properties of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?

8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 655.45 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 157278045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).