(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C42H35BrCl2N8O8 — CID 159582859

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 159582859) has the molecular formula C42H35BrCl2N8O8 and a molecular weight of 930.60 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 159582859
• Molecular Formula: C42H35BrCl2N8O8
• Molecular Weight: 930.60 g/mol
• Exact Mass: 928.11
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2cc(Cl)ncc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cc(Cl)ncc12
• InChI: InChI=1S/C21H17ClN4O4.C14H9BrClN3O2.C7H9NO2/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-16-11-17(22)23-12-15(16)18(24-26)19(27)30-2;1-21-14(20)13-10-7-17-12(16)6-11(10)19(18-13)9-4-2-3-8(15)5-9;1-3-7(10)4-5-8(2)6(7)9/h3-5,10-12,29H,8-9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1
• InChIKey: MJFUCWASJLBUAU-DLDSSKJQSA-N
• XLogP: 4.64
• TPSA: 195.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 159582859) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2cc(Cl)ncc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cc(Cl)ncc12.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is MJFUCWASJLBUAU-DLDSSKJQSA-N. The full InChI is InChI=1S/C21H17ClN4O4.C14H9BrClN3O2.C7H9NO2/c1-25-9-8-21(29,20(25)28)7-6-13-4-3-5-14(10-13)26-16-11-17(22)23-12-15(16)18(24-26)19(27)30-2;1-21-14(20)13-10-7-17-12(16)6-11(10)19(18-13)9-4-2-3-8(15)5-9;1-3-7(10)4-5-8(2)6(7)9/h3-5,10-12,29H,8-9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 930.60 g/mol, XLogP of 4.64, 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;methyl 1-(3-bromophenyl)-6-chloropyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 159582859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).