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

C22H17F3N4O4 — CID 123370646

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

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 123370646) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 123370646
• Molecular Formula: C22H17F3N4O4
• Molecular Weight: 458.40 g/mol
• Exact Mass: 458.12
• IUPAC Name: methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)cc(C(F)(F)F)c2)c2ncccc12
• InChI: InChI=1S/C22H17F3N4O4/c1-28-9-7-21(32,20(28)31)6-5-13-10-14(22(23,24)25)12-15(11-13)29-18-16(4-3-8-26-18)17(27-29)19(30)33-2/h3-4,8,10-12,32H,7,9H2,1-2H3
• InChIKey: BEJDFOJVFMPDDQ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	2.17
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 methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 123370646) is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

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

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

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

The InChIKey is BEJDFOJVFMPDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-28-9-7-21(32,20(28)31)6-5-13-10-14(22(23,24)25)12-15(11-13)29-18-16(4-3-8-26-18)17(27-29)19(30)33-2/h3-4,8,10-12,32H,7,9H2,1-2H3.

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

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 123370646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).