1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione

C26H22Cl3N5O3 — CID 25149247

About 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione

1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 25149247) has the molecular formula C26H22Cl3N5O3 and a molecular weight of 558.85 g/mol. Its IUPAC name is 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 25149247
• Molecular Formula: C26H22Cl3N5O3
• Molecular Weight: 558.85 g/mol
• Exact Mass: 557.08
• IUPAC Name: 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2C(=O)CCC2=O)o1
• InChI: InChI=1S/C26H22Cl3N5O3/c1-26(2,3)25-31-30-24(37-25)22-17(13-33-20(35)10-11-21(33)36)23(14-4-6-15(27)7-5-14)34(32-22)19-9-8-16(28)12-18(19)29/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: NISPMRVZKUTZIQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione (CID 25149247) is 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione is CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2C(=O)CCC2=O)o1.

What is the InChIKey of 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is NISPMRVZKUTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N5O3/c1-26(2,3)25-31-30-24(37-25)22-17(13-33-20(35)10-11-21(33)36)23(14-4-6-15(27)7-5-14)34(32-22)19-9-8-16(28)12-18(19)29/h4-9,12H,10-11,13H2,1-3H3.

What are the key properties of 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione?

1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 558.85 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 25149247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).