4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide

C50H52BBrN8O4 — CID 157306657

About 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide

4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 157306657) has the molecular formula C50H52BBrN8O4 and a molecular weight of 919.73 g/mol. Its IUPAC name is 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 157306657
• Molecular Formula: C50H52BBrN8O4
• Molecular Weight: 919.73 g/mol
• Exact Mass: 918.34
• IUPAC Name: 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: Brc1cncc2ccccc12.CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1.CN(C)C(=O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
• InChI: InChI=1S/C22H20N4O.C19H26BN3O3.C9H6BrN/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21;1-18(2)19(3,4)26-20(25-18)16-9-7-14(8-10-16)15-11-21-23(12-15)13-17(24)22(5)6;10-9-6-11-5-7-3-1-2-4-8(7)9/h3-14H,15H2,1-2H3;7-12H,13H2,1-6H3;1-6H
• InChIKey: BCOAZDRWEYEBQH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 120.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.73
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide (CID 157306657) is 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide is Brc1cncc2ccccc12.CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1.CN(C)C(=O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.

What is the InChIKey of 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?

The InChIKey is BCOAZDRWEYEBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.C19H26BN3O3.C9H6BrN/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21;1-18(2)19(3,4)26-20(25-18)16-9-7-14(8-10-16)15-11-21-23(12-15)13-17(24)22(5)6;10-9-6-11-5-7-3-1-2-4-8(7)9/h3-14H,15H2,1-2H3;7-12H,13H2,1-6H3;1-6H.

What are the key properties of 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide?

4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 919.73 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoisoquinoline;N,N-dimethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetamide;2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 157306657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).