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

C27H23ClN4O2 — CID 135337711

IUPAC1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)c2cnccn12
InChIInChI=1S/C27H23ClN4O2/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-9-11-22(12-10-20)34-18-19-6-3-7-21(28)16-19/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3/t23-/m0/s1
InChIKeyQKUUPOHFMIRGDM-QHCPKHFHSA-N
MW470.96 g/mol
LogP5.32
Rot. Bonds5

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

1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 135337711) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID135337711
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)c2cnccn12
InChIInChI=1S/C27H23ClN4O2/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-9-11-22(12-10-20)34-18-19-6-3-7-21(28)16-19/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3/t23-/m0/s1
InChIKeyQKUUPOHFMIRGDM-QHCPKHFHSA-N
XLogP5.32
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 135337711) is 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]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-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is QKUUPOHFMIRGDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-2-5-25(33)31-14-4-8-23(31)27-30-26(24-17-29-13-15-32(24)27)20-9-11-22(12-10-20)34-18-19-6-3-7-21(28)16-19/h3,6-7,9-13,15-17,23H,4,8,14,18H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 470.96 g/mol, XLogP of 5.32, 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-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).