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

C12H10BrF3N2O — CID 118538243

IUPAC4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2)C(C)(Br)C1=O
InChIInChI=1S/C12H10BrF3N2O/c1-11(13)9(17-18(2)10(11)19)7-4-3-5-8(6-7)12(14,15)16/h3-6H,1-2H3
InChIKeyIEBAQZYSLFHKRC-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.04
Rot. Bonds1

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

4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 118538243) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID118538243
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2cccc(C(F)(F)F)c2)C(C)(Br)C1=O
InChIInChI=1S/C12H10BrF3N2O/c1-11(13)9(17-18(2)10(11)19)7-4-3-5-8(6-7)12(14,15)16/h3-6H,1-2H3
InChIKeyIEBAQZYSLFHKRC-UHFFFAOYSA-N
XLogP3.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 11085932
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 134116227
N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine
CID 175441066
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
3-[(3,5-difluorophenyl)methyl]-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]indol-2-one
CID 25255391
N,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 112596439
3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643745
3-(2-bromoethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole
CID 175265096
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365874
1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
CID 28811541
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
(5S)-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 30121383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 118538243) is 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CN1N=C(c2cccc(C(F)(F)F)c2)C(C)(Br)C1=O.
What is the InChIKey of 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is IEBAQZYSLFHKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-11(13)9(17-18(2)10(11)19)7-4-3-5-8(6-7)12(14,15)16/h3-6H,1-2H3.
What are the key properties of 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one?
4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 335.12 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 118538243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).