6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C58H43BBr3Cl3N14O2 — CID 162133499

About 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162133499) has the molecular formula C58H43BBr3Cl3N14O2 and a molecular weight of 1324.96 g/mol. Its IUPAC name is 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 162133499
• Molecular Formula: C58H43BBr3Cl3N14O2
• Molecular Weight: 1324.96 g/mol
• Exact Mass: 1320.04
• IUPAC Name: 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1nccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1c(-c2c(Br)cnn2C)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(-c2ccnn2C)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(Br)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(Br)ccc2ncccc12
• InChI: InChI=1S/C14H8BrClN4.C14H9ClN4.C10H17BN2O2.C10H4BrClN2.C10H5BrN2/c1-17-13-9(14-11(15)7-19-20(14)2)3-4-12-10(13)5-8(16)6-18-12;1-16-14-10(13-5-6-18-19(13)2)3-4-12-11(14)7-9(15)8-17-12;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-13-10-7-4-6(12)5-14-9(7)3-2-8(10)11;1-12-10-7-3-2-6-13-9(7)5-4-8(10)11/h3-7H,2H3;3-8H,2H3;6-7H,1-5H3;2-5H;2-6H
• InChIKey: ZIYUAVJGSRGMAX-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 140.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.96
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162133499) is 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1nccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1c(-c2c(Br)cnn2C)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(-c2ccnn2C)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(Br)ccc2ncc(Cl)cc12.[C-]#[N+]c1c(Br)ccc2ncccc12.

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

The InChIKey is ZIYUAVJGSRGMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN4.C14H9ClN4.C10H17BN2O2.C10H4BrClN2.C10H5BrN2/c1-17-13-9(14-11(15)7-19-20(14)2)3-4-12-10(13)5-8(16)6-18-12;1-16-14-10(13-5-6-18-19(13)2)3-4-12-11(14)7-9(15)8-17-12;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-13-10-7-4-6(12)5-14-9(7)3-2-8(10)11;1-12-10-7-3-2-6-13-9(7)5-4-8(10)11/h3-7H,2H3;3-8H,2H3;6-7H,1-5H3;2-5H;2-6H.

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

6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1324.96 g/mol, XLogP of 16.91, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-chloro-5-isocyanoquinoline;6-bromo-5-isocyanoquinoline;6-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-5-isocyanoquinoline;3-chloro-5-isocyano-6-(2-methylpyrazol-3-yl)quinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162133499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).