1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide

C14H11BrF3N3O — CID 139721043

IUPAC1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide
SMILESC[n+]1ccn2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21.[Br-]
InChIInChI=1S/C14H10F3N3O.BrH/c1-19-6-7-20-8-11(18-12(21)13(19)20)9-2-4-10(5-3-9)14(15,16)17;/h2-8H,1H3;1H
InChIKeyKPBHREQGOQFOIS-UHFFFAOYSA-N
MW374.16 g/mol
LogP-0.86
Rot. Bonds1

About 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide

1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide (PubChem CID 139721043) has the molecular formula C14H11BrF3N3O and a molecular weight of 374.16 g/mol. Its IUPAC name is 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide.

Molecular Properties

Compound Name1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide
PubChem CID139721043
Molecular FormulaC14H11BrF3N3O
Molecular Weight374.16 g/mol
Exact Mass373.00
IUPAC Name1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide
SMILESC[n+]1ccn2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21.[Br-]
InChIInChI=1S/C14H10F3N3O.BrH/c1-19-6-7-20-8-11(18-12(21)13(19)20)9-2-4-10(5-3-9)14(15,16)17;/h2-8H,1H3;1H
InChIKeyKPBHREQGOQFOIS-UHFFFAOYSA-N
XLogP-0.86
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-6-[4-(trifluoromethyl)phenyl]-1H-pyrazin-2-one
CID 178183729
1-ethyl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-c]pyridin-4-one
CID 72549196
2-[4-(trifluoromethyl)phenyl]-1H-imidazo[1,2-a]pyridin-5-one
CID 117133162
3-(4-tert-butylphenyl)-1-oxo-2H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 71765187
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 22503463
5-methyl-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 137353586
6-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091914
2-oxo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 53256598
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
CID 24799783
2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridin-4-one
CID 118832989
6-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 15326046
6-(4-ethylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide?
The IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide (CID 139721043) is 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide.
What is the SMILES notation for 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide?
The canonical SMILES for 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide is C[n+]1ccn2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21.[Br-].
What is the InChIKey of 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide?
The InChIKey is KPBHREQGOQFOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O.BrH/c1-19-6-7-20-8-11(18-12(21)13(19)20)9-2-4-10(5-3-9)14(15,16)17;/h2-8H,1H3;1H.
What are the key properties of 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide?
1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide has a molecular weight of 374.16 g/mol, XLogP of -0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(trifluoromethyl)phenyl]-7H-imidazo[1,2-a]pyrazin-1-ium-8-one bromide is sourced from PubChem (CID 139721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).