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

C24H18N5O+ — CID 87391195

IUPAC2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C24H18N5O/c25-14-19-5-1-2-6-20(19)16-30-21-10-4-9-18(13-21)24-28-23(17-7-3-8-17)22-15-27-11-12-29(22,24)26/h1-13,15H,16,26H2/q+1
InChIKeyIDANVMFEWNNDPA-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.85
Rot. Bonds5

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

2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile (PubChem CID 87391195) has the molecular formula C24H18N5O+ and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
PubChem CID87391195
Molecular FormulaC24H18N5O+
Molecular Weight392.44 g/mol
Exact Mass392.15
IUPAC Name2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1
InChIInChI=1S/C24H18N5O/c25-14-19-5-1-2-6-20(19)16-30-21-10-4-9-18(13-21)24-28-23(17-7-3-8-17)22-15-27-11-12-29(22,24)26/h1-13,15H,16,26H2/q+1
InChIKeyIDANVMFEWNNDPA-UHFFFAOYSA-N
XLogP3.85
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
CID 87390793
[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
CID 87391402
1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391269
2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione
CID 87391416
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
CID 87391179
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
2-[[3-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 36994323
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283

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]methyl]benzonitrile?
The IUPAC name of 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile (CID 87391195) is 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c1.
What is the InChIKey of 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile?
The InChIKey is IDANVMFEWNNDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N5O/c25-14-19-5-1-2-6-20(19)16-30-21-10-4-9-18(13-21)24-28-23(17-7-3-8-17)22-15-27-11-12-29(22,24)26/h1-13,15H,16,26H2/q+1.
What are the key properties of 2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile?
2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 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]methyl]benzonitrile is sourced from PubChem (CID 87391195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).