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

C34H40BClN6O2 — CID 157163036

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

8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 157163036) has the molecular formula C34H40BClN6O2 and a molecular weight of 611.00 g/mol. Its IUPAC name is 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

• Compound Name: 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• PubChem CID: 157163036
• Molecular Formula: C34H40BClN6O2
• Molecular Weight: 611.00 g/mol
• Exact Mass: 610.30
• IUPAC Name: 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
• SMILES: C.C.Cn1cc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1.Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1
• InChI: InChI=1S/C19H22BN3O2.C13H10ClN3.2CH4/c1-18(2)19(3,4)25-20(24-18)16-8-6-7-13-9-17(21-11-15(13)16)14-10-22-23(5)12-14;1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13;;/h6-12H,1-5H3;2-8H,1H3;2*1H4
• InChIKey: AMOXSOXLSIXIFZ-UHFFFAOYSA-N
• XLogP: 7.50
• 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	611.00
LogP ≤ 5	7.50
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-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?

The IUPAC name of 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 157163036) is 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

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

The canonical SMILES for 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is C.C.Cn1cc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1.Cn1cc(-c2cc3cccc(Cl)c3cn2)cn1.

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

The InChIKey is AMOXSOXLSIXIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2.C13H10ClN3.2CH4/c1-18(2)19(3,4)25-20(24-18)16-8-6-7-13-9-17(21-11-15(13)16)14-10-22-23(5)12-14;1-17-8-10(6-16-17)13-5-9-3-2-4-12(14)11(9)7-15-13;;/h6-12H,1-5H3;2-8H,1H3;2*1H4.

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

8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 611.00 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 157163036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).