5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C17H12N4O — CID 4916274

IUPAC5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESc1cncc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C17H12N4O/c1-2-11-21(10-1)15-7-5-13(6-8-15)16-19-17(22-20-16)14-4-3-9-18-12-14/h1-12H
InChIKeyBGQKQYVUUDTAHQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.59
Rot. Bonds3

About 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4916274) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4916274
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESc1cncc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C17H12N4O/c1-2-11-21(10-1)15-7-5-13(6-8-15)16-19-17(22-20-16)14-4-3-9-18-12-14/h1-12H
InChIKeyBGQKQYVUUDTAHQ-UHFFFAOYSA-N
XLogP3.59
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4916274) is 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is c1cncc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1.
What is the InChIKey of 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is BGQKQYVUUDTAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c1-2-11-21(10-1)15-7-5-13(6-8-15)16-19-17(22-20-16)14-4-3-9-18-12-14/h1-12H.
What are the key properties of 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 288.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4916274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).