1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H21ClN4O2 — CID 139465929

About 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465929) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 139465929
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3)cc2)c2cnccn12
• InChI: InChI=1S/C25H21ClN4O2/c1-2-23(31)29-13-4-7-21(29)25-28-24(22-16-27-12-14-30(22)25)17-8-10-19(11-9-17)32-20-6-3-5-18(26)15-20/h2-3,5-6,8-12,14-16,21H,1,4,7,13H2/t21-/m0/s1
• InChIKey: AHMRDGGMOAZUNG-NRFANRHFSA-N
• XLogP: 5.69
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465929) is 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3)cc2)c2cnccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is AHMRDGGMOAZUNG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-2-23(31)29-13-4-7-21(29)25-28-24(22-16-27-12-14-30(22)25)17-8-10-19(11-9-17)32-20-6-3-5-18(26)15-20/h2-3,5-6,8-12,14-16,21H,1,4,7,13H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.92 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-(3-chlorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).