4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one

C12H10BrF3N2O2 — CID 118538402

IUPAC4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccccc2OC(F)(F)F)C(C)(Br)C1=O
InChIInChI=1S/C12H10BrF3N2O2/c1-11(13)9(17-18(2)10(11)19)7-5-3-4-6-8(7)20-12(14,15)16/h3-6H,1-2H3
InChIKeyGCODUABQCLBMLS-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.91
Rot. Bonds2

About 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one

4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one (PubChem CID 118538402) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
PubChem CID118538402
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccccc2OC(F)(F)F)C(C)(Br)C1=O
InChIInChI=1S/C12H10BrF3N2O2/c1-11(13)9(17-18(2)10(11)19)7-5-3-4-6-8(7)20-12(14,15)16/h3-6H,1-2H3
InChIKeyGCODUABQCLBMLS-UHFFFAOYSA-N
XLogP2.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2,4-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridine
CID 119020699
6-methyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091598
3,3,5-trimethyl-6-[2-(trifluoromethoxy)phenyl]-1H-indol-2-one
CID 141077826
3,4,5-tris[2-(trifluoromethoxy)phenyl]pyridine
CID 134622953
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
2-methyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 133091499
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538205
1-bromo-4-[2-(trifluoromethoxy)phenyl]benzene
CID 123878641
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one?
The IUPAC name of 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one (CID 118538402) is 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one?
The canonical SMILES for 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one is CN1N=C(c2ccccc2OC(F)(F)F)C(C)(Br)C1=O.
What is the InChIKey of 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one?
The InChIKey is GCODUABQCLBMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-11(13)9(17-18(2)10(11)19)7-5-3-4-6-8(7)20-12(14,15)16/h3-6H,1-2H3.
What are the key properties of 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one?
4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one has a molecular weight of 351.12 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one is sourced from PubChem (CID 118538402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).