1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C25H23N4O+ — CID 87656302

IUPAC1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)c1cccc(Oc2ccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C25H23N4O/c1-17(2)20-7-4-8-22(15-20)30-21-11-9-19(10-12-21)25-28-24(18-5-3-6-18)23-16-27-13-14-29(23,25)26/h3-17H,26H2,1-2H3/q+1
InChIKeyPDRIGVIWZJXHMR-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.32
Rot. Bonds5

About 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87656302) has the molecular formula C25H23N4O+ and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87656302
Molecular FormulaC25H23N4O+
Molecular Weight395.49 g/mol
Exact Mass395.19
IUPAC Name1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)c1cccc(Oc2ccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C25H23N4O/c1-17(2)20-7-4-8-22(15-20)30-21-11-9-19(10-12-21)25-28-24(18-5-3-6-18)23-16-27-13-14-29(23,25)26/h3-17H,26H2,1-2H3/q+1
InChIKeyPDRIGVIWZJXHMR-UHFFFAOYSA-N
XLogP5.32
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87656302) is 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is CC(C)c1cccc(Oc2ccc(C3=NC(C4=CC=C4)=C4C=NC=C[N+]34N)cc2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is PDRIGVIWZJXHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N4O/c1-17(2)20-7-4-8-22(15-20)30-21-11-9-19(10-12-21)25-28-24(18-5-3-6-18)23-16-27-13-14-29(23,25)26/h3-17H,26H2,1-2H3/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 395.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[4-(3-propan-2-ylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87656302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).