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

C24H17F4N4O+ — CID 87390966

IUPAC1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H17F4N4O/c25-20-8-7-18(24(26,27)28)11-17(20)14-33-19-6-2-5-16(12-19)23-31-22(15-3-1-4-15)21-13-30-9-10-32(21,23)29/h1-13H,14,29H2/q+1
InChIKeyYLGLDQYGNPDHMG-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.14
Rot. Bonds5

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

1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87390966) has the molecular formula C24H17F4N4O+ and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87390966
Molecular FormulaC24H17F4N4O+
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C24H17F4N4O/c25-20-8-7-18(24(26,27)28)11-17(20)14-33-19-6-2-5-16(12-19)23-31-22(15-3-1-4-15)21-13-30-9-10-32(21,23)29/h1-13H,14,29H2/q+1
InChIKeyYLGLDQYGNPDHMG-UHFFFAOYSA-N
XLogP5.14
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.14
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-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87390966) is 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is YLGLDQYGNPDHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N4O/c25-20-8-7-18(24(26,27)28)11-17(20)14-33-19-6-2-5-16(12-19)23-31-22(15-3-1-4-15)21-13-30-9-10-32(21,23)29/h1-13H,14,29H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 453.42 g/mol, XLogP of 5.14, 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-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87390966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).