5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole

C15H14BrF3N2O — CID 134266186

IUPAC5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2ccccc2Br)n(C2CCCCO2)n1
InChIInChI=1S/C15H14BrF3N2O/c16-11-6-2-1-5-10(11)12-9-13(15(17,18)19)20-21(12)14-7-3-4-8-22-14/h1-2,5-6,9,14H,3-4,7-8H2
InChIKeyAQEGGAUDAXHBGK-UHFFFAOYSA-N
MW375.19 g/mol
LogP5.03
Rot. Bonds2

About 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole

5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 134266186) has the molecular formula C15H14BrF3N2O and a molecular weight of 375.19 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID134266186
Molecular FormulaC15H14BrF3N2O
Molecular Weight375.19 g/mol
Exact Mass374.02
IUPAC Name5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2ccccc2Br)n(C2CCCCO2)n1
InChIInChI=1S/C15H14BrF3N2O/c16-11-6-2-1-5-10(11)12-9-13(15(17,18)19)20-21(12)14-7-3-4-8-22-14/h1-2,5-6,9,14H,3-4,7-8H2
InChIKeyAQEGGAUDAXHBGK-UHFFFAOYSA-N
XLogP5.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.19
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole (CID 134266186) is 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(-c2ccccc2Br)n(C2CCCCO2)n1.
What is the InChIKey of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is AQEGGAUDAXHBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O/c16-11-6-2-1-5-10(11)12-9-13(15(17,18)19)20-21(12)14-7-3-4-8-22-14/h1-2,5-6,9,14H,3-4,7-8H2.
What are the key properties of 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 375.19 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134266186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).