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

C27H27N5O4 — CID 53076258

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

2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53076258) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 53076258
• Molecular Formula: C27H27N5O4
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.21
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(OCC)c5)no4)ccn3n2)cc1
• InChI: InChI=1S/C27H27N5O4/c1-3-5-15-35-21-11-9-19(10-12-21)23-17-24-27(33)31(13-14-32(24)29-23)18-25-28-26(30-36-25)20-7-6-8-22(16-20)34-4-2/h6-14,16-17H,3-5,15,18H2,1-2H3
• InChIKey: ZYUYORDXULAOFU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 96.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
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 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 53076258) is 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one.

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

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(OCC)c5)no4)ccn3n2)cc1.

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

The InChIKey is ZYUYORDXULAOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-3-5-15-35-21-11-9-19(10-12-21)23-17-24-27(33)31(13-14-32(24)29-23)18-25-28-26(30-36-25)20-7-6-8-22(16-20)34-4-2/h6-14,16-17H,3-5,15,18H2,1-2H3.

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

2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 485.54 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53076258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).