3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C21H16ClF5N2O3 — CID 59455513

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C21H16ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-9,11H,6,10H2,1H3,(H,30,31)
InChIKeySPRQSXMXWICACJ-UHFFFAOYSA-N
MW474.81 g/mol
LogP5.66
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 59455513) has the molecular formula C21H16ClF5N2O3 and a molecular weight of 474.81 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID59455513
Molecular FormulaC21H16ClF5N2O3
Molecular Weight474.81 g/mol
Exact Mass474.08
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C21H16ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-9,11H,6,10H2,1H3,(H,30,31)
InChIKeySPRQSXMXWICACJ-UHFFFAOYSA-N
XLogP5.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-phenylpropanoic acid
CID 44444767
3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
3-[4-[[1-(4-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 90404813
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
CID 15002730
3-[5-(3,5-Dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 164621267
US10202350, Example 59
CID 124124529
7-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
CID 71567248
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic Acid
CID 188850
(5Z)-3-[[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]methyl]-5-[tri(propan-2-yl)silylmethylidene]furan-2-one
CID 164674089
US9938222, Example 82
CID 118947415
Methyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1h-pyrazol-3-yl]propionate
CID 14497605
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 59455513) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC(Cc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is SPRQSXMXWICACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N2O3/c1-11(20(30)31)6-12-7-16(23)19(17(24)8-12)32-10-15-9-18(21(25,26)27)28-29(15)14-4-2-13(22)3-5-14/h2-5,7-9,11H,6,10H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 474.81 g/mol, XLogP of 5.66, 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]-2-methylpropanoic acid is sourced from PubChem (CID 59455513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).