dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C57H50BrCl2N10O8PPd — CID 159540392

About dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 159540392) has the molecular formula C57H50BrCl2N10O8PPd and a molecular weight of 1291.29 g/mol. Its IUPAC name is dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 159540392
• Molecular Formula: C57H50BrCl2N10O8PPd
• Molecular Weight: 1291.29 g/mol
• Exact Mass: 1288.11
• IUPAC Name: dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(C#N)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#N)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12.Cl[Pd]Cl.c1ccc(Pc2ccccc2)cc1
• InChI: InChI=1S/C22H17N5O4.C15H9BrN4O2.C12H11P.C7H9NO2.CH4.2ClH.Pd/c1-26-9-7-22(30,21(26)29)6-5-14-10-15(13-23)12-16(11-14)27-19-17(4-3-8-24-19)18(25-27)20(28)31-2;1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7(10)4-5-8(2)6(7)9;;;;/h3-4,8,10-12,30H,7,9H2,1-2H3;2-7H,1H3;1-10,13H;1,10H,4-5H2,2H3;1H4;2*1H;/q;;;;;;;+2/p-2/t22-;;;7-;;;;/m0..0..../s1
• InChIKey: LOMLCPZVZPCYKW-KOKPNYIVSA-L
• XLogP: 7.41
• TPSA: 242.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.29
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The IUPAC name of dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 159540392) is dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

What is the SMILES notation for dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The canonical SMILES for dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(C#N)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#N)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12.Cl[Pd]Cl.c1ccc(Pc2ccccc2)cc1.

What is the InChIKey of dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The InChIKey is LOMLCPZVZPCYKW-KOKPNYIVSA-L. The full InChI is InChI=1S/C22H17N5O4.C15H9BrN4O2.C12H11P.C7H9NO2.CH4.2ClH.Pd/c1-26-9-7-22(30,21(26)29)6-5-14-10-15(13-23)12-16(11-14)27-19-17(4-3-8-24-19)18(25-27)20(28)31-2;1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7(10)4-5-8(2)6(7)9;;;;/h3-4,8,10-12,30H,7,9H2,1-2H3;2-7H,1H3;1-10,13H;1,10H,4-5H2,2H3;1H4;2*1H;/q;;;;;;;+2/p-2/t22-;;;7-;;;;/m0..0..../s1.

What are the key properties of dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 1291.29 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dichloropalladium;diphenylphosphane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-cyanophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-cyano-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 159540392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).