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

C22H27ClN6O5 — CID 17084890

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084890) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084890
• Molecular Formula: C22H27ClN6O5
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Cl)c3C)no2)cc1OCC
• InChI: InChI=1S/C22H27ClN6O5/c1-5-32-16-8-7-15(11-17(16)33-6-2)20(30)24-9-10-25-21(31)22-26-18(28-34-22)12-29-14(4)19(23)13(3)27-29/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: XNWKYYIBSYDNCS-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084890) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Cl)c3C)no2)cc1OCC.

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

The InChIKey is XNWKYYIBSYDNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-5-32-16-8-7-15(11-17(16)33-6-2)20(30)24-9-10-25-21(31)22-26-18(28-34-22)12-29-14(4)19(23)13(3)27-29/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,24,30)(H,25,31).

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 490.95 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).