isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C34H26BBrN8O6 — CID 162092888

About isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 162092888) has the molecular formula C34H26BBrN8O6 and a molecular weight of 733.35 g/mol. Its IUPAC name is isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 162092888
• Molecular Formula: C34H26BBrN8O6
• Molecular Weight: 733.35 g/mol
• Exact Mass: 732.13
• IUPAC Name: isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1[nH]nc2ncc(-c3cncc4ccccc34)cc12.COC(=O)c1[nH]nc2ncc(Br)cc12.OB(O)c1cncc2ccccc12
• InChI: InChI=1S/C17H12N4O2.C9H8BNO2.C8H6BrN3O2/c1-23-17(22)15-13-6-11(8-19-16(13)21-20-15)14-9-18-7-10-4-2-3-5-12(10)14;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-9H,1H3,(H,19,20,21);1-6,12-13H;2-3H,1H3,(H,10,11,12)
• InChIKey: ZDVVZVBBWGARAS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 201.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 162092888) is isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2ncc(-c3cncc4ccccc34)cc12.COC(=O)c1[nH]nc2ncc(Br)cc12.OB(O)c1cncc2ccccc12.

What is the InChIKey of isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is ZDVVZVBBWGARAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2.C9H8BNO2.C8H6BrN3O2/c1-23-17(22)15-13-6-11(8-19-16(13)21-20-15)14-9-18-7-10-4-2-3-5-12(10)14;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-9H,1H3,(H,19,20,21);1-6,12-13H;2-3H,1H3,(H,10,11,12).

What are the key properties of isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 733.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for isoquinolin-4-ylboronic acid;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 162092888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).