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

C23H18FN4O+ — CID 87391165

IUPAC1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C23H18FN4O/c24-19-8-1-4-16(12-19)15-29-20-9-3-7-18(13-20)23-27-22(17-5-2-6-17)21-14-26-10-11-28(21,23)25/h1-14H,15,25H2/q+1
InChIKeyYCJUKFPNODEXLF-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.12
Rot. Bonds5

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

1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391165) has the molecular formula C23H18FN4O+ and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391165
Molecular FormulaC23H18FN4O+
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C23H18FN4O/c24-19-8-1-4-16(12-19)15-29-20-9-3-7-18(13-20)23-27-22(17-5-2-6-17)21-14-26-10-11-28(21,23)25/h1-14H,15,25H2/q+1
InChIKeyYCJUKFPNODEXLF-UHFFFAOYSA-N
XLogP4.12
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.12
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-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391165) is 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(F)c2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is YCJUKFPNODEXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN4O/c24-19-8-1-4-16(12-19)15-29-20-9-3-7-18(13-20)23-27-22(17-5-2-6-17)21-14-26-10-11-28(21,23)25/h1-14H,15,25H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 385.42 g/mol, XLogP of 4.12, 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-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).