(3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C30H21BBr2N8O6 — CID 158254487

About (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate

(3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 158254487) has the molecular formula C30H21BBr2N8O6 and a molecular weight of 760.17 g/mol. Its IUPAC name is (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 158254487
• Molecular Formula: C30H21BBr2N8O6
• Molecular Weight: 760.17 g/mol
• Exact Mass: 758.00
• IUPAC Name: (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(C#N)c2)c2ncccc12.N#Cc1cc(Br)cc(B(O)O)c1
• InChI: InChI=1S/C15H9BrN4O2.C8H7N3O2.C7H5BBrNO2/c1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6;9-7-2-5(4-10)1-6(3-7)8(11)12/h2-7H,1H3;2-4H,1H3,(H,9,10,11);1-3,11-12H
• InChIKey: GHCNSJQBUWMPIS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 212.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.17
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 158254487) is (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(C#N)c2)c2ncccc12.N#Cc1cc(Br)cc(B(O)O)c1.

What is the InChIKey of (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is GHCNSJQBUWMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O2.C8H7N3O2.C7H5BBrNO2/c1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-13-8(12)6-5-3-2-4-9-7(5)11-10-6;9-7-2-5(4-10)1-6(3-7)8(11)12/h2-7H,1H3;2-4H,1H3,(H,9,10,11);1-3,11-12H.

What are the key properties of (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

(3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 760.17 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-5-cyanophenyl)boronic acid;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 158254487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).