2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole

C25H25Cl3N4O2 — CID 66844508

About 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole

2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 66844508) has the molecular formula C25H25Cl3N4O2 and a molecular weight of 519.86 g/mol. Its IUPAC name is 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
• PubChem CID: 66844508
• Molecular Formula: C25H25Cl3N4O2
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.10
• IUPAC Name: 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole
• SMILES: CCCCOC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
• InChI: InChI=1S/C25H25Cl3N4O2/c1-5-6-13-33-25(3,4)24-30-29-23(34-24)21-15(2)22(16-7-9-17(26)10-8-16)32(31-21)20-12-11-18(27)14-19(20)28/h7-12,14H,5-6,13H2,1-4H3
• InChIKey: GIZKRFLQDFWIJQ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole (CID 66844508) is 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is CCCCOC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1.

What is the InChIKey of 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?

The InChIKey is GIZKRFLQDFWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O2/c1-5-6-13-33-25(3,4)24-30-29-23(34-24)21-15(2)22(16-7-9-17(26)10-8-16)32(31-21)20-12-11-18(27)14-19(20)28/h7-12,14H,5-6,13H2,1-4H3.

What are the key properties of 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole?

2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 519.86 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-butoxypropan-2-yl)-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 66844508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).