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

C20H12ClF7N2O3 — CID 45381150

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H12ClF7N2O3/c21-11-1-3-12(4-2-11)30-13(7-16(29-30)20(26,27)28)9-33-17-14(22)5-10(6-15(17)23)8-19(24,25)18(31)32/h1-7H,8-9H2,(H,31,32)
InChIKeyAHYDSNYYKZDJKG-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.66
Rot. Bonds7

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

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid (PubChem CID 45381150) has the molecular formula C20H12ClF7N2O3 and a molecular weight of 496.77 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
PubChem CID45381150
Molecular FormulaC20H12ClF7N2O3
Molecular Weight496.77 g/mol
Exact Mass496.04
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)Cc1cc(F)c(OCc2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H12ClF7N2O3/c21-11-1-3-12(4-2-11)30-13(7-16(29-30)20(26,27)28)9-33-17-14(22)5-10(6-15(17)23)8-19(24,25)18(31)32/h1-7H,8-9H2,(H,31,32)
InChIKeyAHYDSNYYKZDJKG-UHFFFAOYSA-N
XLogP5.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
GPR120 Agonist 4
CID 85470884
3-[4-[[1-(4-Chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86294762
3-[4-[[1-(4-Chloro-3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90406970
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
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
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
3-[4-[[5-Chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 10458518

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid (CID 45381150) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid is O=C(O)C(F)(F)Cc1cc(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]-2,2-difluoropropanoic acid?
The InChIKey is AHYDSNYYKZDJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF7N2O3/c21-11-1-3-12(4-2-11)30-13(7-16(29-30)20(26,27)28)9-33-17-14(22)5-10(6-15(17)23)8-19(24,25)18(31)32/h1-7H,8-9H2,(H,31,32).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2,2-difluoropropanoic acid has a molecular weight of 496.77 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]-2,2-difluoropropanoic acid is sourced from PubChem (CID 45381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).