1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C22H15F2N4O+ — CID 87657521

IUPAC1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cc(F)c(Oc2ccccc2)cc1F
InChIInChI=1S/C22H15F2N4O/c23-17-12-20(29-15-7-2-1-3-8-15)18(24)11-16(17)22-27-21(14-5-4-6-14)19-13-26-9-10-28(19,22)25/h1-13H,25H2/q+1
InChIKeyQUHHVXIANGKOIU-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.47
Rot. Bonds4

About 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87657521) has the molecular formula C22H15F2N4O+ and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87657521
Molecular FormulaC22H15F2N4O+
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cc(F)c(Oc2ccccc2)cc1F
InChIInChI=1S/C22H15F2N4O/c23-17-12-20(29-15-7-2-1-3-8-15)18(24)11-16(17)22-27-21(14-5-4-6-14)19-13-26-9-10-28(19,22)25/h1-13H,25H2/q+1
InChIKeyQUHHVXIANGKOIU-UHFFFAOYSA-N
XLogP4.47
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.47
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-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87657521) is 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cc(F)c(Oc2ccccc2)cc1F.
What is the InChIKey of 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is QUHHVXIANGKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N4O/c23-17-12-20(29-15-7-2-1-3-8-15)18(24)11-16(17)22-27-21(14-5-4-6-14)19-13-26-9-10-28(19,22)25/h1-13H,25H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 389.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87657521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).