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

C45H45BrN8O8 — CID 161042924

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

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 161042924) has the molecular formula C45H45BrN8O8 and a molecular weight of 905.81 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 161042924
• Molecular Formula: C45H45BrN8O8
• Molecular Weight: 905.81 g/mol
• Exact Mass: 904.25
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(C)cc(Br)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12
• InChI: InChI=1S/C22H20N4O4.C15H12BrN3O2.C7H9NO2.CH4/c1-14-11-15(6-7-22(29)8-10-25(2)21(22)28)13-16(12-14)26-19-17(5-4-9-23-19)18(24-26)20(27)30-3;1-9-6-10(16)8-11(7-9)19-14-12(4-3-5-17-14)13(18-19)15(20)21-2;1-3-7(10)4-5-8(2)6(7)9;/h4-5,9,11-13,29H,8,10H2,1-3H3;3-8H,1-2H3;1,10H,4-5H2,2H3;1H4/t22-;;7-;/m0.0./s1
• InChIKey: UBCPQYUNPMOEGT-KVYBOQBTSA-N
• XLogP: 4.59
• TPSA: 195.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.81
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 161042924) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

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

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(C)cc(Br)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12.

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

The InChIKey is UBCPQYUNPMOEGT-KVYBOQBTSA-N. The full InChI is InChI=1S/C22H20N4O4.C15H12BrN3O2.C7H9NO2.CH4/c1-14-11-15(6-7-22(29)8-10-25(2)21(22)28)13-16(12-14)26-19-17(5-4-9-23-19)18(24-26)20(27)30-3;1-9-6-10(16)8-11(7-9)19-14-12(4-3-5-17-14)13(18-19)15(20)21-2;1-3-7(10)4-5-8(2)6(7)9;/h4-5,9,11-13,29H,8,10H2,1-3H3;3-8H,1-2H3;1,10H,4-5H2,2H3;1H4/t22-;;7-;/m0.0./s1.

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

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 905.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-methylphenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5-methylphenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 161042924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).