6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one

C13H12BrF3N2O — CID 141194608

IUPAC6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one
SMILESCC1=C(Br)N(C)CC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2O/c1-8-12(14)18(2)7-11(20)19(8)10-5-3-4-9(6-10)13(15,16)17/h3-6H,7H2,1-2H3
InChIKeyFZASFOZAQVSULY-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.57
Rot. Bonds1

About 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one

6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one (PubChem CID 141194608) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one.

Molecular Properties

Compound Name6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one
PubChem CID141194608
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one
SMILESCC1=C(Br)N(C)CC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3N2O/c1-8-12(14)18(2)7-11(20)19(8)10-5-3-4-9(6-10)13(15,16)17/h3-6H,7H2,1-2H3
InChIKeyFZASFOZAQVSULY-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-one
CID 11565616
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
CID 154285486
1-prop-2-enyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79286115
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
3-methyl-5-methylidene-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 10400913
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one?
The IUPAC name of 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one (CID 141194608) is 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one.
What is the SMILES notation for 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one?
The canonical SMILES for 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one is CC1=C(Br)N(C)CC(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one?
The InChIKey is FZASFOZAQVSULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c1-8-12(14)18(2)7-11(20)19(8)10-5-3-4-9(6-10)13(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one?
6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one has a molecular weight of 349.15 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,5-dimethyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrazin-3-one is sourced from PubChem (CID 141194608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).