2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide

C30H28N4O4 — CID 50742930

About 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide

2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 50742930) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 50742930
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
• SMILES: CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)ccn3n2)cc1
• InChI: InChI=1S/C30H28N4O4/c1-2-3-19-37-24-13-9-22(10-14-24)27-20-28-30(36)33(17-18-34(28)32-27)21-29(35)31-23-11-15-26(16-12-23)38-25-7-5-4-6-8-25/h4-18,20H,2-3,19,21H2,1H3,(H,31,35)
• InChIKey: AVMBFLPUEIEVGG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.77
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-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide (CID 50742930) is 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide is CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)ccn3n2)cc1.

What is the InChIKey of 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is AVMBFLPUEIEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-2-3-19-37-24-13-9-22(10-14-24)27-20-28-30(36)33(17-18-34(28)32-27)21-29(35)31-23-11-15-26(16-12-23)38-25-7-5-4-6-8-25/h4-18,20H,2-3,19,21H2,1H3,(H,31,35).

What are the key properties of 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide?

2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 508.58 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 50742930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).