(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate

C28H23BBr2N6O6 — CID 159417436

About (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate

(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 159417436) has the molecular formula C28H23BBr2N6O6 and a molecular weight of 710.15 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 159417436
• Molecular Formula: C28H23BBr2N6O6
• Molecular Weight: 710.15 g/mol
• Exact Mass: 708.01
• IUPAC Name: (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1n[nH]c2ccncc12.COC(=O)c1nn(-c2cccc(Br)c2)c2ccncc12.OB(O)c1cccc(Br)c1
• InChI: InChI=1S/C14H10BrN3O2.C8H7N3O2.C6H6BBrO2/c1-20-14(19)13-11-8-16-6-5-12(11)18(17-13)10-4-2-3-9(15)7-10;1-13-8(12)7-5-4-9-3-2-6(5)10-11-7;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-4H,1H3,(H,10,11);1-4,9-10H
• InChIKey: LPIJISOKWSLGNB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 165.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.15
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 159417436) is (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2ccncc12.COC(=O)c1nn(-c2cccc(Br)c2)c2ccncc12.OB(O)c1cccc(Br)c1.

What is the InChIKey of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is LPIJISOKWSLGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2.C8H7N3O2.C6H6BBrO2/c1-20-14(19)13-11-8-16-6-5-12(11)18(17-13)10-4-2-3-9(15)7-10;1-13-8(12)7-5-4-9-3-2-6(5)10-11-7;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3;2-4H,1H3,(H,10,11);1-4,9-10H.

What are the key properties of (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate?

(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 710.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 1H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 159417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).