tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

C105H94BBrCl2N8O4P4Pd — CID 159981488

About tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 159981488) has the molecular formula C105H94BBrCl2N8O4P4Pd and a molecular weight of 1923.90 g/mol. Its IUPAC name is tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159981488
• Molecular Formula: C105H94BBrCl2N8O4P4Pd
• Molecular Weight: 1923.90 g/mol
• Exact Mass: 1920.40
• IUPAC Name: tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)OC(=O)n1ncc2ncc(Br)cc21.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Clc1ncccc1-c1cnc2cn[nH]c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C11H15BClNO2.C11H12BrN3O2.C11H7ClN4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-11(2,3)17-10(16)15-9-4-7(12)5-13-8(9)6-14-15;12-11-8(2-1-3-13-11)7-4-9-10(14-5-7)6-15-16-9;/h4*1-15H;5-7H,1-4H3;4-6H,1-3H3;1-6H,(H,15,16)
• InChIKey: OFVDVHGNGHFYQY-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 142.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.90
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (CID 159981488) is tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)n1ncc2ncc(Br)cc21.CC1(C)OB(c2cccnc2Cl)OC1(C)C.Clc1ncccc1-c1cnc2cn[nH]c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

The InChIKey is OFVDVHGNGHFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C11H15BClNO2.C11H12BrN3O2.C11H7ClN4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-11(2,3)17-10(16)15-9-4-7(12)5-13-8(9)6-14-15;12-11-8(2-1-3-13-11)7-4-9-10(14-5-7)6-15-16-9;/h4*1-15H;5-7H,1-4H3;4-6H,1-3H3;1-6H,(H,15,16);.

What are the key properties of tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?

tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1923.90 g/mol, XLogP of 21.46, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159981488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).