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

C23H18FN4O+ — CID 87657141

IUPAC1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1ccccc1Oc1ccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c(F)c1
InChIInChI=1S/C23H18FN4O/c1-15-5-2-3-8-21(15)29-17-9-10-18(19(24)13-17)23-27-22(16-6-4-7-16)20-14-26-11-12-28(20,23)25/h2-14H,25H2,1H3/q+1
InChIKeyDGMXKORXTHQUSC-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.64
Rot. Bonds4

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

1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87657141) has the molecular formula C23H18FN4O+ and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87657141
Molecular FormulaC23H18FN4O+
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCc1ccccc1Oc1ccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c(F)c1
InChIInChI=1S/C23H18FN4O/c1-15-5-2-3-8-21(15)29-17-9-10-18(19(24)13-17)23-27-22(16-6-4-7-16)20-14-26-11-12-28(20,23)25/h2-14H,25H2,1H3/q+1
InChIKeyDGMXKORXTHQUSC-UHFFFAOYSA-N
XLogP4.64
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.64
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-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87657141) is 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Cc1ccccc1Oc1ccc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)c(F)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is DGMXKORXTHQUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN4O/c1-15-5-2-3-8-21(15)29-17-9-10-18(19(24)13-17)23-27-22(16-6-4-7-16)20-14-26-11-12-28(20,23)25/h2-14H,25H2,1H3/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[2-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 385.42 g/mol, XLogP of 4.64, 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-fluoro-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87657141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).