methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C22H18F2N4O5 — CID 123731120

About methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 123731120) has the molecular formula C22H18F2N4O5 and a molecular weight of 456.41 g/mol. Its IUPAC name is methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 123731120
• Molecular Formula: C22H18F2N4O5
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.12
• IUPAC Name: methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12
• InChI: InChI=1S/C22H18F2N4O5/c1-27-9-7-22(31,20(27)30)6-5-13-10-14(12-15(11-13)33-21(23)24)28-18-16(4-3-8-25-18)17(26-28)19(29)32-2/h3-4,8,10-12,21,31H,7,9H2,1-2H3
• InChIKey: PKXTWEVZPHOXAI-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The IUPAC name of methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 123731120) is methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12.

What is the InChIKey of methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The InChIKey is PKXTWEVZPHOXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5/c1-27-9-7-22(31,20(27)30)6-5-13-10-14(12-15(11-13)33-21(23)24)28-18-16(4-3-8-25-18)17(26-28)19(29)32-2/h3-4,8,10-12,21,31H,7,9H2,1-2H3.

What are the key properties of methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 456.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-(difluoromethoxy)-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 123731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).