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

C19H15N5O7 — CID 19552796

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

2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19552796) has the molecular formula C19H15N5O7 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
• PubChem CID: 19552796
• Molecular Formula: C19H15N5O7
• Molecular Weight: 425.36 g/mol
• Exact Mass: 425.10
• IUPAC Name: 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1cnn(CCc2nnc(-c3ccc(COc4ccc5c(c4)OCO5)o3)o2)c1
• InChI: InChI=1S/C19H15N5O7/c25-24(26)12-8-20-23(9-12)6-5-18-21-22-19(31-18)16-4-2-14(30-16)10-27-13-1-3-15-17(7-13)29-11-28-15/h1-4,7-9H,5-6,10-11H2
• InChIKey: WWCYSZVPOSMFID-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 140.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.36
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19552796) is 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(CCc2nnc(-c3ccc(COc4ccc5c(c4)OCO5)o3)o2)c1.

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

The InChIKey is WWCYSZVPOSMFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O7/c25-24(26)12-8-20-23(9-12)6-5-18-21-22-19(31-18)16-4-2-14(30-16)10-27-13-1-3-15-17(7-13)29-11-28-15/h1-4,7-9H,5-6,10-11H2.

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

2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 425.36 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).