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

C20H19N4O+ — CID 87202933

IUPAC1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCCC1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C20H19N4O/c1-2-18-19-14-22-12-13-24(19,21)20(23-18)15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-14H,2,21H2,1H3/q+1
InChIKeyLKCKWZFKJUUYDE-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.11
Rot. Bonds4

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

1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87202933) has the molecular formula C20H19N4O+ and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87202933
Molecular FormulaC20H19N4O+
Molecular Weight331.40 g/mol
Exact Mass331.16
IUPAC Name1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCCC1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C20H19N4O/c1-2-18-19-14-22-12-13-24(19,21)20(23-18)15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-14H,2,21H2,1H3/q+1
InChIKeyLKCKWZFKJUUYDE-UHFFFAOYSA-N
XLogP4.11
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.11
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-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87202933) is 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CCC1=C2C=NC=C[N+]2(N)C(c2ccc(Oc3ccccc3)cc2)=N1.
What is the InChIKey of 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is LKCKWZFKJUUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O/c1-2-18-19-14-22-12-13-24(19,21)20(23-18)15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-14H,2,21H2,1H3/q+1.
What are the key properties of 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 331.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87202933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).