1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H18FN4O2+ — CID 87658626

IUPAC1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H18FN4O2/c1-29-21-12-16(8-9-20(21)30-18-7-3-6-17(24)13-18)23-27-22(15-4-2-5-15)19-14-26-10-11-28(19,23)25/h2-14H,25H2,1H3/q+1
InChIKeyBOEVUQWMXDNPSE-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.34
Rot. Bonds5

About 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87658626) has the molecular formula C23H18FN4O2+ and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87658626
Molecular FormulaC23H18FN4O2+
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H18FN4O2/c1-29-21-12-16(8-9-20(21)30-18-7-3-6-17(24)13-18)23-27-22(15-4-2-5-15)19-14-26-10-11-28(19,23)25/h2-14H,25H2,1H3/q+1
InChIKeyBOEVUQWMXDNPSE-UHFFFAOYSA-N
XLogP4.34
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.34
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-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87658626) is 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is COc1cc(C2=NC(C3=CC=C3)=C3C=NC=C[N+]23N)ccc1Oc1cccc(F)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is BOEVUQWMXDNPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN4O2/c1-29-21-12-16(8-9-20(21)30-18-7-3-6-17(24)13-18)23-27-22(15-4-2-5-15)19-14-26-10-11-28(19,23)25/h2-14H,25H2,1H3/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 401.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87658626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).