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

C20H17ClF2N2O3 — CID 45381664

IUPAC3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2ccnn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C20H17ClF2N2O3/c1-12(20(26)27)8-13-9-17(22)19(18(23)10-13)28-11-16-6-7-24-25(16)15-4-2-14(21)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,26,27)
InChIKeyPQQGMTRTSZDYTR-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.65
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 45381664) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID45381664
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2ccnn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C20H17ClF2N2O3/c1-12(20(26)27)8-13-9-17(22)19(18(23)10-13)28-11-16-6-7-24-25(16)15-4-2-14(21)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,26,27)
InChIKeyPQQGMTRTSZDYTR-UHFFFAOYSA-N
XLogP4.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.65
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
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
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-Chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 90404813
3-[4-[[1-(4-Chloro-3-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90406970
3-(4-{[1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methoxy}-2,3-difluorophenyl)propanoic acid
CID 90407263
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145966759
(E)-3-[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145977002
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
Methyl 3-(4-{[1-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methoxy}-3,5-difluorophenyl)propanoate
CID 117734585

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 45381664) is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC(Cc1cc(F)c(OCc2ccnn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is PQQGMTRTSZDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-12(20(26)27)8-13-9-17(22)19(18(23)10-13)28-11-16-6-7-24-25(16)15-4-2-14(21)3-5-15/h2-7,9-10,12H,8,11H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 406.82 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).