1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C26H22N4O2 — CID 130409223

About 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 130409223) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 130409223
• Molecular Formula: C26H22N4O2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.17
• IUPAC Name: 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC1c1nc(-c2ccc(Oc3ccccc3)cc2)c2cnccn12
• InChI: InChI=1S/C26H22N4O2/c1-2-7-24(31)29-16-6-10-22(29)26-28-25(23-18-27-15-17-30(23)26)19-11-13-21(14-12-19)32-20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,22H,6,10,16H2,1H3
• InChIKey: OOONCSZBBCTDLH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 130409223) is 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1c1nc(-c2ccc(Oc3ccccc3)cc2)c2cnccn12.

What is the InChIKey of 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is OOONCSZBBCTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-2-7-24(31)29-16-6-10-22(29)26-28-25(23-18-27-15-17-30(23)26)19-11-13-21(14-12-19)32-20-8-4-3-5-9-20/h3-5,8-9,11-15,17-18,22H,6,10,16H2,1H3.

What are the key properties of 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 422.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130409223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).