2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

C12H8F4N2O3 — CID 67815513

IUPAC2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
SMILESO=C(O)COc1c(F)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H8F4N2O3/c13-9-10(12(14,15)16)17-18(7-4-2-1-3-5-7)11(9)21-6-8(19)20/h1-5H,6H2,(H,19,20)
InChIKeyJSKLZQXPARTGGO-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (PubChem CID 67815513) has the molecular formula C12H8F4N2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
PubChem CID67815513
Molecular FormulaC12H8F4N2O3
Molecular Weight304.20 g/mol
Exact Mass304.05
IUPAC Name2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
SMILESO=C(O)COc1c(F)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H8F4N2O3/c13-9-10(12(14,15)16)17-18(7-4-2-1-3-5-7)11(9)21-6-8(19)20/h1-5H,6H2,(H,19,20)
InChIKeyJSKLZQXPARTGGO-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?
The IUPAC name of 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (CID 67815513) is 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is O=C(O)COc1c(F)c(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?
The InChIKey is JSKLZQXPARTGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3/c13-9-10(12(14,15)16)17-18(7-4-2-1-3-5-7)11(9)21-6-8(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?
2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid has a molecular weight of 304.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is sourced from PubChem (CID 67815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).