methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

About methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 123533405) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID	123533405
Molecular Formula	C21H22N4O4
Molecular Weight	394.43 g/mol
Exact Mass	394.16
IUPAC Name	methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILES	COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1NCCC2
InChI	InChI=1S/C21H22N4O4/c1-24-12-10-21(28,20(24)27)9-8-14-5-3-6-15(13-14)25-16-7-4-11-22-17(16)18(23-25)19(26)29-2/h3,5-6,13,22,28H,4,7,10-12H2,1-2H3
InChIKey	BVVSTUFSBRORHE-UHFFFAOYSA-N
XLogP	0.96
TPSA	96.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 123533405) is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1NCCC2.

What is the InChIKey of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The InChIKey is BVVSTUFSBRORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-12-10-21(28,20(24)27)9-8-14-5-3-6-15(13-14)25-16-7-4-11-22-17(16)18(23-25)19(26)29-2/h3,5-6,13,22,28H,4,7,10-12H2,1-2H3.

What are the key properties of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 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]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 123533405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).