1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H23N4O+ — CID 87203072

IUPAC1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)(C)C1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C22H23N4O/c1-22(2,3)20-19-15-24-13-14-26(19,23)21(25-20)16-9-11-18(12-10-16)27-17-7-5-4-6-8-17/h4-15H,23H2,1-3H3/q+1
InChIKeyCSJSJSRAOYUWQI-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.74
Rot. Bonds3

About 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87203072) has the molecular formula C22H23N4O+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87203072
Molecular FormulaC22H23N4O+
Molecular Weight359.45 g/mol
Exact Mass359.19
IUPAC Name1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)(C)C1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C22H23N4O/c1-22(2,3)20-19-15-24-13-14-26(19,23)21(25-20)16-9-11-18(12-10-16)27-17-7-5-4-6-8-17/h4-15H,23H2,1-3H3/q+1
InChIKeyCSJSJSRAOYUWQI-UHFFFAOYSA-N
XLogP4.74
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.74
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-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87203072) is 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CC(C)(C)C1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1.
What is the InChIKey of 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is CSJSJSRAOYUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4O/c1-22(2,3)20-19-15-24-13-14-26(19,23)21(25-20)16-9-11-18(12-10-16)27-17-7-5-4-6-8-17/h4-15H,23H2,1-3H3/q+1.
What are the key properties of 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 359.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87203072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).