2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C25H26ClN5O3 — CID 74526476

About 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 74526476) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 74526476
• Molecular Formula: C25H26ClN5O3
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(Cl)cc5)no4)C=CN3N2)cc1
• InChI: InChI=1S/C25H26ClN5O3/c1-2-3-14-33-20-10-6-17(7-11-20)21-15-22-25(32)30(12-13-31(22)28-21)16-23-27-24(29-34-23)18-4-8-19(26)9-5-18/h4-13,21-22,28H,2-3,14-16H2,1H3
• InChIKey: LWFKUXAZBFHYIS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 74526476) is 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(Cl)cc5)no4)C=CN3N2)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is LWFKUXAZBFHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-2-3-14-33-20-10-6-17(7-11-20)21-15-22-25(32)30(12-13-31(22)28-21)16-23-27-24(29-34-23)18-4-8-19(26)9-5-18/h4-13,21-22,28H,2-3,14-16H2,1H3.

What are the key properties of 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 479.97 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 74526476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).