3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C18H19IN6O5 — CID 17085004

About 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085004) has the molecular formula C18H19IN6O5 and a molecular weight of 526.29 g/mol. Its IUPAC name is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085004
• Molecular Formula: C18H19IN6O5
• Molecular Weight: 526.29 g/mol
• Exact Mass: 526.05
• IUPAC Name: 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc(OCC(=O)NCCNC(=O)c2nc(Cn3cc(I)cn3)no2)cc1
• InChI: InChI=1S/C18H19IN6O5/c1-28-13-2-4-14(5-3-13)29-11-16(26)20-6-7-21-17(27)18-23-15(24-30-18)10-25-9-12(19)8-22-25/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,26)(H,21,27)
• InChIKey: KZDXBIVTRNOREM-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.29
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085004) is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(OCC(=O)NCCNC(=O)c2nc(Cn3cc(I)cn3)no2)cc1.

What is the InChIKey of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is KZDXBIVTRNOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN6O5/c1-28-13-2-4-14(5-3-13)29-11-16(26)20-6-7-21-17(27)18-23-15(24-30-18)10-25-9-12(19)8-22-25/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,26)(H,21,27).

What are the key properties of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 526.29 g/mol, XLogP of 0.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).