4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid

C25H18N4O3 — CID 44538898

IUPAC4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C25H18N4O3/c26-23-22-21(16-10-12-20(13-11-16)32-19-4-2-1-3-5-19)28-24(29(22)15-14-27-23)17-6-8-18(9-7-17)25(30)31/h1-15H,(H2,26,27)(H,30,31)
InChIKeyBZZGLDLSRNXULI-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.14
Rot. Bonds5

About 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid

4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid (PubChem CID 44538898) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid
PubChem CID44538898
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid
SMILESNc1nccn2c(-c3ccc(C(=O)O)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C25H18N4O3/c26-23-22-21(16-10-12-20(13-11-16)32-19-4-2-1-3-5-19)28-24(29(22)15-14-27-23)17-6-8-18(9-7-17)25(30)31/h1-15H,(H2,26,27)(H,30,31)
InChIKeyBZZGLDLSRNXULI-UHFFFAOYSA-N
XLogP5.14
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The IUPAC name of 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid (CID 44538898) is 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid is Nc1nccn2c(-c3ccc(C(=O)O)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The InChIKey is BZZGLDLSRNXULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c26-23-22-21(16-10-12-20(13-11-16)32-19-4-2-1-3-5-19)28-24(29(22)15-14-27-23)17-6-8-18(9-7-17)25(30)31/h1-15H,(H2,26,27)(H,30,31).
What are the key properties of 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 44538898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).