3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H14ClF5N2O3 — CID 45381151

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H14ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-9H,1,6,10H2,(H,29,30)
InChIKeyOORWLSLCVLZLEJ-UHFFFAOYSA-N
MW460.79 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 45381151) has the molecular formula C20H14ClF5N2O3 and a molecular weight of 460.79 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID45381151
Molecular FormulaC20H14ClF5N2O3
Molecular Weight460.79 g/mol
Exact Mass460.06
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H14ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-9H,1,6,10H2,(H,29,30)
InChIKeyOORWLSLCVLZLEJ-UHFFFAOYSA-N
XLogP5.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 45381151) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is OORWLSLCVLZLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O3/c21-12-2-4-13(5-3-12)28-14(9-17(27-28)20(24,25)26)10-31-19-15(22)7-11(8-16(19)23)1-6-18(29)30/h2-5,7-9H,1,6,10H2,(H,29,30).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 460.79 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 45381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).