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'}

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Related Compounds

1-(Cyclobutadienyl)-3-[4-(2-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202965
1-(Cyclobutadienyl)-3-[4-(4-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87203029
1-(Cyclobutadienyl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390781
1-(Cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390934
1-(Cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390966
3-(3-Phenylmethoxyphenyl)-1-(trifluoromethyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390976
1-(Cyclobutadienyl)-3-(4-fluoro-3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390977
1-(Cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391137
1-(Cyclobutadienyl)-3-[3-[(3,4,5-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391153
1-(Cyclobutadienyl)-3-[3-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391160
1-(Cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391165
1-(Cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391167

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).