ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate

C25H24N4O4 — CID 123150130

About ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate (PubChem CID 123150130) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
• PubChem CID: 123150130
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccnn2C)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C25H24N4O4/c1-4-33-23(30)21-16-19(22-9-12-26-29(22)3)15-20(27-21)18-7-5-6-17(14-18)8-10-25(32)11-13-28(2)24(25)31/h5-7,9,12,14-16,32H,4,11,13H2,1-3H3
• InChIKey: IDXRNILKWOAWNX-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate (CID 123150130) is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccnn2C)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.

What is the InChIKey of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?

The InChIKey is IDXRNILKWOAWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-4-33-23(30)21-16-19(22-9-12-26-29(22)3)15-20(27-21)18-7-5-6-17(14-18)8-10-25(32)11-13-28(2)24(25)31/h5-7,9,12,14-16,32H,4,11,13H2,1-3H3.

What are the key properties of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate?

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 123150130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).