2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C18H14IN5O5 — CID 19542159

About 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19542159) has the molecular formula C18H14IN5O5 and a molecular weight of 507.24 g/mol. Its IUPAC name is 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
• PubChem CID: 19542159
• Molecular Formula: C18H14IN5O5
• Molecular Weight: 507.24 g/mol
• Exact Mass: 507.00
• IUPAC Name: 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1cnn(CCc2nnc(-c3ccc(COc4ccc(I)cc4)o3)o2)c1
• InChI: InChI=1S/C18H14IN5O5/c19-12-1-3-14(4-2-12)27-11-15-5-6-16(28-15)18-22-21-17(29-18)7-8-23-10-13(9-20-23)24(25)26/h1-6,9-10H,7-8,11H2
• InChIKey: PKXVAGTWHBGECV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 122.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.24
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19542159) is 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(CCc2nnc(-c3ccc(COc4ccc(I)cc4)o3)o2)c1.

What is the InChIKey of 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?

The InChIKey is PKXVAGTWHBGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN5O5/c19-12-1-3-14(4-2-12)27-11-15-5-6-16(28-15)18-22-21-17(29-18)7-8-23-10-13(9-20-23)24(25)26/h1-6,9-10H,7-8,11H2.

What are the key properties of 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?

2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 507.24 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).