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

C22H17N5O4 — CID 123442786

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

methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 123442786) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 1-[3-cyano-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-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 123442786
• Molecular Formula: C22H17N5O4
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.13
• IUPAC Name: methyl 1-[3-cyano-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#N)cc(C#CC3(O)CCN(C)C3=O)c2)c2ncccc12
• InChI: InChI=1S/C22H17N5O4/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/h3-4,8,10-12,30H,7,9H2,1-2H3
• InChIKey: JXKNKZIFARRYMM-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	1.02
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-cyano-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-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 123442786) is methyl 1-[3-cyano-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-cyano-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-cyano-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#N)cc(C#CC3(O)CCN(C)C3=O)c2)c2ncccc12.

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

The InChIKey is JXKNKZIFARRYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/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/h3-4,8,10-12,30H,7,9H2,1-2H3.

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

methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-cyano-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 123442786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).