2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol

C18H17N4O2+ — CID 87391315

IUPAC2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCCO)c1
InChIInChI=1S/C18H17N4O2/c19-22-8-7-20-12-16(22)17(13-3-1-4-13)21-18(22)14-5-2-6-15(11-14)24-10-9-23/h1-8,11-12,23H,9-10,19H2/q+1
InChIKeyBKFMAOCLOKJFHU-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.77
Rot. Bonds5

About 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol

2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol (PubChem CID 87391315) has the molecular formula C18H17N4O2+ and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol
PubChem CID87391315
Molecular FormulaC18H17N4O2+
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCCO)c1
InChIInChI=1S/C18H17N4O2/c19-22-8-7-20-12-16(22)17(13-3-1-4-13)21-18(22)14-5-2-6-15(11-14)24-10-9-23/h1-8,11-12,23H,9-10,19H2/q+1
InChIKeyBKFMAOCLOKJFHU-UHFFFAOYSA-N
XLogP1.77
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol 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 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol?
The IUPAC name of 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol (CID 87391315) is 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCCO)c1.
What is the InChIKey of 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol?
The InChIKey is BKFMAOCLOKJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O2/c19-22-8-7-20-12-16(22)17(13-3-1-4-13)21-18(22)14-5-2-6-15(11-14)24-10-9-23/h1-8,11-12,23H,9-10,19H2/q+1.
What are the key properties of 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol?
2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol has a molecular weight of 321.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]ethanol is sourced from PubChem (CID 87391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).