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

C24H22N4O4 — CID 123187027

IUPACethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-n2cccn2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H22N4O4/c1-3-32-22(29)21-16-19(28-12-5-11-25-28)15-20(26-21)18-7-4-6-17(14-18)8-9-24(31)10-13-27(2)23(24)30/h4-7,11-12,14-16,31H,3,10,13H2,1-2H3
InChIKeyIOCZNEFRANLVGN-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.06
Rot. Bonds4

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

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate (PubChem CID 123187027) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate
PubChem CID123187027
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-n2cccn2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H22N4O4/c1-3-32-22(29)21-16-19(28-12-5-11-25-28)15-20(26-21)18-7-4-6-17(14-18)8-9-24(31)10-13-27(2)23(24)30/h4-7,11-12,14-16,31H,3,10,13H2,1-2H3
InChIKeyIOCZNEFRANLVGN-UHFFFAOYSA-N
XLogP2.06
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate (CID 123187027) is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate is CCOC(=O)c1cc(-n2cccn2)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-pyrazol-1-ylpyridine-2-carboxylate?
The InChIKey is IOCZNEFRANLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-3-32-22(29)21-16-19(28-12-5-11-25-28)15-20(26-21)18-7-4-6-17(14-18)8-9-24(31)10-13-27(2)23(24)30/h4-7,11-12,14-16,31H,3,10,13H2,1-2H3.
What are the key properties of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate?
ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazol-1-ylpyridine-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 2.06, 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-pyrazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 123187027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).