5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

C11H8BrF3N2O — CID 176905624

IUPAC5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)COc1cc(Br)ccc1-c1ccn[nH]1
InChIInChI=1S/C11H8BrF3N2O/c12-7-1-2-8(9-3-4-16-17-9)10(5-7)18-6-11(13,14)15/h1-5H,6H2,(H,16,17)
InChIKeyFLJYYJQOUOFKFQ-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.78
Rot. Bonds3

About 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (PubChem CID 176905624) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
PubChem CID176905624
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)COc1cc(Br)ccc1-c1ccn[nH]1
InChIInChI=1S/C11H8BrF3N2O/c12-7-1-2-8(9-3-4-16-17-9)10(5-7)18-6-11(13,14)15/h1-5H,6H2,(H,16,17)
InChIKeyFLJYYJQOUOFKFQ-UHFFFAOYSA-N
XLogP3.78
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Butoxy-phenyl)-1H-pyrazole
CID 10198293
3-(2-Methoxyphenyl)-1H-pyrazole
CID 2736764
5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 2805948
6-bromo-4-methoxy-1H-indazole
CID 24728111
2-[2-(1H-pyrazol-5-yl)phenoxy]ethanol
CID 172436424
5-Bromo-2-(1H-pyrazol-3-YL)phenol
CID 136272791
5-(2-phenoxyphenyl)-1H-pyrazole
CID 90896725
3-[4-Methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 50951512
3-[4-(Trifluoromethoxy)phenyl]-1H-pyrazole
CID 2777347
3-[4-(2,4-Difluorophenoxy)phenyl]-1H-pyrazole
CID 11471257
5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-1H-pyrazole
CID 22031249
5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
CID 22031289

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (CID 176905624) is 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is FC(F)(F)COc1cc(Br)ccc1-c1ccn[nH]1.
What is the InChIKey of 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The InChIKey is FLJYYJQOUOFKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c12-7-1-2-8(9-3-4-16-17-9)10(5-7)18-6-11(13,14)15/h1-5H,6H2,(H,16,17).
What are the key properties of 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole has a molecular weight of 321.10 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 176905624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).