7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H56BBrN8O4 — CID 161493060

About 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161493060) has the molecular formula C42H56BBrN8O4 and a molecular weight of 827.68 g/mol. Its IUPAC name is 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161493060
• Molecular Formula: C42H56BBrN8O4
• Molecular Weight: 827.68 g/mol
• Exact Mass: 826.37
• IUPAC Name: 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.C.CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Cc1ccc2ncc(-c3cnn(C4CCCCO4)c3)cc2n1.Cc1ccc2ncc(Br)cc2n1
• InChI: InChI=1S/C17H18N4O.C14H23BN2O3.C9H7BrN2.2CH4/c1-12-5-6-15-16(20-12)8-13(9-18-15)14-10-19-21(11-14)17-4-2-3-7-22-17;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;1-6-2-3-8-9(12-6)4-7(10)5-11-8;;/h5-6,8-11,17H,2-4,7H2,1H3;9-10,12H,5-8H2,1-4H3;2-5H,1H3;2*1H4
• InChIKey: WFVOWEMVCKAKIR-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 124.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.68
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161493060) is 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Cc1ccc2ncc(-c3cnn(C4CCCCO4)c3)cc2n1.Cc1ccc2ncc(Br)cc2n1.

What is the InChIKey of 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is WFVOWEMVCKAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C14H23BN2O3.C9H7BrN2.2CH4/c1-12-5-6-15-16(20-12)8-13(9-18-15)14-10-19-21(11-14)17-4-2-3-7-22-17;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;1-6-2-3-8-9(12-6)4-7(10)5-11-8;;/h5-6,8-11,17H,2-4,7H2,1H3;9-10,12H,5-8H2,1-4H3;2-5H,1H3;2*1H4.

What are the key properties of 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 827.68 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-methyl-1,5-naphthyridine;methane;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161493060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).