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

C18H18ClIN6O3 — CID 17084725

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

N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084725) has the molecular formula C18H18ClIN6O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084725
• Molecular Formula: C18H18ClIN6O3
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.02
• IUPAC Name: N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)n2)c(C)c1I
• InChI: InChI=1S/C18H18ClIN6O3/c1-10-15(20)11(2)26(24-10)9-14-23-18(29-25-14)17(28)22-8-7-21-16(27)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: VBVODPFQSUPOEO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084725) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc(Cl)cc3)n2)c(C)c1I.

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

The InChIKey is VBVODPFQSUPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN6O3/c1-10-15(20)11(2)26(24-10)9-14-23-18(29-25-14)17(28)22-8-7-21-16(27)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3,(H,21,27)(H,22,28).

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

N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).