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

C24H18F3N4O2+ — CID 87391167

IUPAC1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3N4O2/c25-24(26,27)33-19-9-7-16(8-10-19)15-32-20-6-2-5-18(13-20)23-30-22(17-3-1-4-17)21-14-29-11-12-31(21,23)28/h1-14H,15,28H2/q+1
InChIKeyQRRVSMGJIOXVBG-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.88
Rot. Bonds6

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

1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391167) has the molecular formula C24H18F3N4O2+ and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391167
Molecular FormulaC24H18F3N4O2+
Molecular Weight451.43 g/mol
Exact Mass451.14
IUPAC Name1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F3N4O2/c25-24(26,27)33-19-9-7-16(8-10-19)15-32-20-6-2-5-18(13-20)23-30-22(17-3-1-4-17)21-14-29-11-12-31(21,23)28/h1-14H,15,28H2/q+1
InChIKeyQRRVSMGJIOXVBG-UHFFFAOYSA-N
XLogP4.88
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.88
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-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391167) is 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is QRRVSMGJIOXVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N4O2/c25-24(26,27)33-19-9-7-16(8-10-19)15-32-20-6-2-5-18(13-20)23-30-22(17-3-1-4-17)21-14-29-11-12-31(21,23)28/h1-14H,15,28H2/q+1.
What are the key properties of 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 451.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).