1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H16F3N4O+ — CID 87391137

IUPAC1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2c(F)ccc(F)c2F)c1
InChIInChI=1S/C23H16F3N4O/c24-18-7-8-19(25)21(26)17(18)13-31-16-6-2-5-15(11-16)23-29-22(14-3-1-4-14)20-12-28-9-10-30(20,23)27/h1-12H,13,27H2/q+1
InChIKeyLUUGKLIXMBIADK-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.40
Rot. Bonds5

About 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391137) has the molecular formula C23H16F3N4O+ and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391137
Molecular FormulaC23H16F3N4O+
Molecular Weight421.40 g/mol
Exact Mass421.13
IUPAC Name1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2c(F)ccc(F)c2F)c1
InChIInChI=1S/C23H16F3N4O/c24-18-7-8-19(25)21(26)17(18)13-31-16-6-2-5-15(11-16)23-29-22(14-3-1-4-14)20-12-28-9-10-30(20,23)27/h1-12H,13,27H2/q+1
InChIKeyLUUGKLIXMBIADK-UHFFFAOYSA-N
XLogP4.40
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391137) is 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2c(F)ccc(F)c2F)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is LUUGKLIXMBIADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N4O/c24-18-7-8-19(25)21(26)17(18)13-31-16-6-2-5-15(11-16)23-29-22(14-3-1-4-14)20-12-28-9-10-30(20,23)27/h1-12H,13,27H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 421.40 g/mol, XLogP of 4.40, 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-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).