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

C24H19F2N4O2+ — CID 87390934

IUPAC1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(OC(F)F)c2)c1
InChIInChI=1S/C24H19F2N4O2/c25-24(26)32-20-9-1-4-16(12-20)15-31-19-8-3-7-18(13-19)23-29-22(17-5-2-6-17)21-14-28-10-11-30(21,23)27/h1-14,24H,15,27H2/q+1
InChIKeyRIJCWMJRUAHGKZ-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.58
Rot. Bonds7

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

1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87390934) has the molecular formula C24H19F2N4O2+ and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87390934
Molecular FormulaC24H19F2N4O2+
Molecular Weight433.44 g/mol
Exact Mass433.15
IUPAC Name1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(OC(F)F)c2)c1
InChIInChI=1S/C24H19F2N4O2/c25-24(26)32-20-9-1-4-16(12-20)15-31-19-8-3-7-18(13-19)23-29-22(17-5-2-6-17)21-14-28-10-11-30(21,23)27/h1-14,24H,15,27H2/q+1
InChIKeyRIJCWMJRUAHGKZ-UHFFFAOYSA-N
XLogP4.58
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87390934) is 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(OC(F)F)c2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is RIJCWMJRUAHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N4O2/c25-24(26)32-20-9-1-4-16(12-20)15-31-19-8-3-7-18(13-19)23-29-22(17-5-2-6-17)21-14-28-10-11-30(21,23)27/h1-14,24H,15,27H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 433.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).