6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C34H50BBrN6O2 — CID 165103615

About 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 165103615) has the molecular formula C34H50BBrN6O2 and a molecular weight of 665.53 g/mol. Its IUPAC name is 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 165103615
• Molecular Formula: C34H50BBrN6O2
• Molecular Weight: 665.53 g/mol
• Exact Mass: 664.33
• IUPAC Name: 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1ccc2c(c1)CCCN2.C.C.Cn1cc(-c2ccc3c(c2)CCCN3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C13H15N3.C10H17BN2O2.C9H10BrN.2CH4/c1-16-9-12(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;;/h4-5,7-9,14H,2-3,6H2,1H3;6-7H,1-5H3;3-4,6,11H,1-2,5H2;2*1H4
• InChIKey: YTJNFTJLEQKANS-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 78.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.53
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
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 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 165103615) is 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1ccc2c(c1)CCCN2.C.C.Cn1cc(-c2ccc3c(c2)CCCN3)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is YTJNFTJLEQKANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C10H17BN2O2.C9H10BrN.2CH4/c1-16-9-12(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;;/h4-5,7-9,14H,2-3,6H2,1H3;6-7H,1-5H3;3-4,6,11H,1-2,5H2;2*1H4.

What are the key properties of 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 665.53 g/mol, XLogP of 7.24, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 165103615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).