1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C25H23N4O+ — CID 87391191

IUPAC1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1cc(C)cc(COc2cccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)c2)c1
InChIInChI=1S/C25H23N4O/c1-17-11-18(2)13-19(12-17)16-30-22-8-4-7-21(14-22)25-28-24(20-5-3-6-20)23-15-27-9-10-29(23,25)26/h3-15H,16,26H2,1-2H3/q+1
InChIKeyOCVCENMWDBGVEX-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.60
Rot. Bonds5

About 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391191) has the molecular formula C25H23N4O+ and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391191
Molecular FormulaC25H23N4O+
Molecular Weight395.49 g/mol
Exact Mass395.19
IUPAC Name1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1cc(C)cc(COc2cccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)c2)c1
InChIInChI=1S/C25H23N4O/c1-17-11-18(2)13-19(12-17)16-30-22-8-4-7-21(14-22)25-28-24(20-5-3-6-20)23-15-27-9-10-29(23,25)26/h3-15H,16,26H2,1-2H3/q+1
InChIKeyOCVCENMWDBGVEX-UHFFFAOYSA-N
XLogP4.60
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[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-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
CID 87391195
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
N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
CID 87390793
[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
3-[4-(2-chlorophenoxy)phenyl]-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87658282
1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657521
3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391861
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391191) is 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Cc1cc(C)cc(COc2cccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)c2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is OCVCENMWDBGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N4O/c1-17-11-18(2)13-19(12-17)16-30-22-8-4-7-21(14-22)25-28-24(20-5-3-6-20)23-15-27-9-10-29(23,25)26/h3-15H,16,26H2,1-2H3/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 395.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).