diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate

C17H16N2O4 — CID 156784115

IUPACdiethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1C#Cc1cccnc1
InChIInChI=1S/C17H16N2O4/c1-3-22-16(20)14-11-19-15(17(21)23-4-2)13(14)8-7-12-6-5-9-18-10-12/h5-6,9-11,19H,3-4H2,1-2H3
InChIKeyAKRUAQSQTUSGRP-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.16
Rot. Bonds4

About diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate

diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 156784115) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID156784115
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Namediethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1C#Cc1cccnc1
InChIInChI=1S/C17H16N2O4/c1-3-22-16(20)14-11-19-15(17(21)23-4-2)13(14)8-7-12-6-5-9-18-10-12/h5-6,9-11,19H,3-4H2,1-2H3
InChIKeyAKRUAQSQTUSGRP-UHFFFAOYSA-N
XLogP2.16
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
CID 162391910
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
ethyl 2-phenyl-4-pyridin-3-yl-1H-imidazole-5-carboxylate
CID 44605735
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
ethyl 2-methyl-6-pyridin-3-ylpyridine-3-carboxylate
CID 112561966
ethyl 5-acetyl-4-methyl-1H-pyrrole-3-carboxylate
CID 44718470
ethyl 5-cyano-6-oxo-2-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 10038711
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate
CID 68707167

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate (CID 156784115) is diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[nH]c(C(=O)OCC)c1C#Cc1cccnc1.
What is the InChIKey of diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AKRUAQSQTUSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-22-16(20)14-11-19-15(17(21)23-4-2)13(14)8-7-12-6-5-9-18-10-12/h5-6,9-11,19H,3-4H2,1-2H3.
What are the key properties of diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 156784115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).