5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C28H32BBrN8O2 — CID 157279869

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157279869) has the molecular formula C28H32BBrN8O2 and a molecular weight of 603.33 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157279869
• Molecular Formula: C28H32BBrN8O2
• Molecular Weight: 603.33 g/mol
• Exact Mass: 602.19
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Brc1cnc2[nH]ccc2c1.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C11H10N4.C10H17BN2O2.C7H5BrN2/c1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h2-7H,1H3,(H,12,13);6-7H,1-5H3;1-4H,(H,9,10)
• InChIKey: AZNQPXUHPBWUJO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 111.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.33
LogP ≤ 5	5.01
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 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157279869) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cnc2[nH]ccc2c1.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is AZNQPXUHPBWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4.C10H17BN2O2.C7H5BrN2/c1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h2-7H,1H3,(H,12,13);6-7H,1-5H3;1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 603.33 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157279869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).