3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium

C23H21F3N3O2+ — CID 90688959

IUPAC3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
SMILESCOc1ccc(C2=CN=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]23C)cc1OC
InChIInChI=1S/C23H21F3N3O2/c1-29-10-9-27-18(12-15-5-4-6-17(11-15)23(24,25)26)22(29)28-14-19(29)16-7-8-20(30-2)21(13-16)31-3/h4-11,13-14H,12H2,1-3H3/q+1
InChIKeyMJNVSICZDIDVMY-UHFFFAOYSA-N
MW428.43 g/mol
LogP5.05
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium

3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium (PubChem CID 90688959) has the molecular formula C23H21F3N3O2+ and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
PubChem CID90688959
Molecular FormulaC23H21F3N3O2+
Molecular Weight428.43 g/mol
Exact Mass428.16
IUPAC Name3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
SMILESCOc1ccc(C2=CN=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]23C)cc1OC
InChIInChI=1S/C23H21F3N3O2/c1-29-10-9-27-18(12-15-5-4-6-17(11-15)23(24,25)26)22(29)28-14-19(29)16-7-8-20(30-2)21(13-16)31-3/h4-11,13-14H,12H2,1-3H3/q+1
InChIKeyMJNVSICZDIDVMY-UHFFFAOYSA-N
XLogP5.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-Dimethoxy-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 10063751
4-(3,4-Dimethoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
CID 12909692
4-(3,4-Dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
CID 12909712
9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
CID 21111600
9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine
CID 69425126
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-amine
CID 70875063
1-(Cyclobutadienyl)-3-[4-(2-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202965
1-(Cyclobutadienyl)-3-(2-fluoro-5-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87658396
1-(Cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87658626
9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
CID 91455774
2-[3-(Difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 142511219
N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(E)-4-(1,1,2,2-tetrafluoroethoxy)but-3-enyl]amino]-1-(3-propan-2-ylphenyl)prop-1-enyl]-N,N-dimethylbenzenecarboximidamide;butane;ethane;prop-1-ene
CID 142814989

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium (CID 90688959) is 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium is COc1ccc(C2=CN=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]23C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium?
The InChIKey is MJNVSICZDIDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N3O2/c1-29-10-9-27-18(12-15-5-4-6-17(11-15)23(24,25)26)22(29)28-14-19(29)16-7-8-20(30-2)21(13-16)31-3/h4-11,13-14H,12H2,1-3H3/q+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium?
3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium has a molecular weight of 428.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium is sourced from PubChem (CID 90688959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).