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

C23H17F2N4O+ — CID 87391339

IUPAC1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H17F2N4O/c24-19-8-7-15(11-20(19)25)14-30-18-6-2-5-17(12-18)23-28-22(16-3-1-4-16)21-13-27-9-10-29(21,23)26/h1-13H,14,26H2/q+1
InChIKeyHSYBLUNCBLINNR-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.26
Rot. Bonds5

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

1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391339) has the molecular formula C23H17F2N4O+ and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391339
Molecular FormulaC23H17F2N4O+
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H17F2N4O/c24-19-8-7-15(11-20(19)25)14-30-18-6-2-5-17(12-18)23-28-22(16-3-1-4-16)21-13-27-9-10-29(21,23)26/h1-13H,14,26H2/q+1
InChIKeyHSYBLUNCBLINNR-UHFFFAOYSA-N
XLogP4.26
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.26
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-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391339) is 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is HSYBLUNCBLINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N4O/c24-19-8-7-15(11-20(19)25)14-30-18-6-2-5-17(12-18)23-28-22(16-3-1-4-16)21-13-27-9-10-29(21,23)26/h1-13H,14,26H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 403.41 g/mol, XLogP of 4.26, 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-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).