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

C26H21ClN4O2 — CID 135337803

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

1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135337803) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 135337803
• Molecular Formula: C26H21ClN4O2
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.14
• IUPAC Name: 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12
• InChI: InChI=1S/C26H21ClN4O2/c1-2-7-24(32)30-14-6-10-22(30)26-29-25(23-17-28-13-15-31(23)26)20-12-11-19(16-21(20)27)33-18-8-4-3-5-9-18/h3-5,8-9,11-13,15-17,22H,6,10,14H2,1H3/t22-/m0/s1
• InChIKey: NRJNMMLXSFYQJU-QFIPXVFZSA-N
• XLogP: 5.53
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.53
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-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135337803) is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12.

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

The InChIKey is NRJNMMLXSFYQJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-2-7-24(32)30-14-6-10-22(30)26-29-25(23-17-28-13-15-31(23)26)20-12-11-19(16-21(20)27)33-18-8-4-3-5-9-18/h3-5,8-9,11-13,15-17,22H,6,10,14H2,1H3/t22-/m0/s1.

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

1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 456.93 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).