(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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

C44H35BrN10O8 — CID 158246095

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 158246095) has the molecular formula C44H35BrN10O8 and a molecular weight of 911.73 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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: 158246095
• Molecular Formula: C44H35BrN10O8
• Molecular Weight: 911.73 g/mol
• Exact Mass: 910.18
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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@]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
• InChI: InChI=1S/C22H17N5O4.C15H9BrN4O2.C7H9NO2/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(10)4-5-8(2)6(7)9/h3-4,8,10-12,30H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: GGDCTNBQUMGUEA-CVMJYUMTSA-N
• XLogP: 3.08
• TPSA: 242.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.73
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;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 (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 158246095) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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@]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.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 GGDCTNBQUMGUEA-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H17N5O4.C15H9BrN4O2.C7H9NO2/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(10)4-5-8(2)6(7)9/h3-4,8,10-12,30H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 911.73 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;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 158246095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).