6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C46H50BBrN8O2 — CID 159751224

About 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159751224) has the molecular formula C46H50BBrN8O2 and a molecular weight of 837.68 g/mol. Its IUPAC name is 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159751224
• Molecular Formula: C46H50BBrN8O2
• Molecular Weight: 837.68 g/mol
• Exact Mass: 836.33
• IUPAC Name: 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1ccc2ncccc2c1.Cn1cc(-c2ccc3c(c2)CCCC3)cn1.Cn1cc(-c2ccc3ncccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C14H16N2.C13H11N3.C10H17BN2O2.C9H6BrN/c1-16-10-14(9-15-16)13-7-6-11-4-2-3-5-12(11)8-13;1-16-9-12(8-15-16)10-4-5-13-11(7-10)3-2-6-14-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-3-4-9-7(6-8)2-1-5-11-9/h6-10H,2-5H2,1H3;2-9H,1H3;6-7H,1-5H3;1-6H
• InChIKey: NDRHRLKBAXMBSA-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 97.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.68
LogP ≤ 5	9.32
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 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159751224) is 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1ccc2ncccc2c1.Cn1cc(-c2ccc3c(c2)CCCC3)cn1.Cn1cc(-c2ccc3ncccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is NDRHRLKBAXMBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.C13H11N3.C10H17BN2O2.C9H6BrN/c1-16-10-14(9-15-16)13-7-6-11-4-2-3-5-12(11)8-13;1-16-9-12(8-15-16)10-4-5-13-11(7-10)3-2-6-14-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-3-4-9-7(6-8)2-1-5-11-9/h6-10H,2-5H2,1H3;2-9H,1H3;6-7H,1-5H3;1-6H.

What are the key properties of 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 837.68 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromoquinoline;6-(1-methylpyrazol-4-yl)quinoline;1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159751224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).