3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C19H20IN7O5 — CID 17084762

About 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084762) has the molecular formula C19H20IN7O5 and a molecular weight of 553.32 g/mol. Its IUPAC name is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084762
• Molecular Formula: C19H20IN7O5
• Molecular Weight: 553.32 g/mol
• Exact Mass: 553.06
• IUPAC Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H20IN7O5/c1-10-8-13(4-5-14(10)27(30)31)17(28)21-6-7-22-18(29)19-23-15(25-32-19)9-26-12(3)16(20)11(2)24-26/h4-5,8H,6-7,9H2,1-3H3,(H,21,28)(H,22,29)
• InChIKey: VKZYVFXHQYYJID-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.32
LogP ≤ 5	1.91
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'}, {'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 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084762) is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)ccc1[N+](=O)[O-].

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

The InChIKey is VKZYVFXHQYYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN7O5/c1-10-8-13(4-5-14(10)27(30)31)17(28)21-6-7-22-18(29)19-23-15(25-32-19)9-26-12(3)16(20)11(2)24-26/h4-5,8H,6-7,9H2,1-3H3,(H,21,28)(H,22,29).

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 553.32 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methyl-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).