1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone

C14H12BrF3N2O — CID 114965431

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H12BrF3N2O/c1-2-20-8-9(7-19-20)5-13(21)10-3-4-12(15)11(6-10)14(16,17)18/h3-4,6-8H,2,5H2,1H3
InChIKeyLYYFNJYVDWZRBW-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.11
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone (PubChem CID 114965431) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
PubChem CID114965431
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H12BrF3N2O/c1-2-20-8-9(7-19-20)5-13(21)10-3-4-12(15)11(6-10)14(16,17)18/h3-4,6-8H,2,5H2,1H3
InChIKeyLYYFNJYVDWZRBW-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965452
1-(6-bromonaphthalen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965347
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1-(2,3-dihydro-1H-indol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116554273
(4-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114964489
1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213962
2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone
CID 114029880
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone (CID 114965431) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone is CCn1cc(CC(=O)c2ccc(Br)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone?
The InChIKey is LYYFNJYVDWZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c1-2-20-8-9(7-19-20)5-13(21)10-3-4-12(15)11(6-10)14(16,17)18/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone has a molecular weight of 361.16 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114965431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).