3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H17ClF2N2O3 — CID 45381043

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClF2N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27)
InChIKeyUOWFYDRZIMMSCK-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.71
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 45381043) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID45381043
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClF2N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27)
InChIKeyUOWFYDRZIMMSCK-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
CID 15002730
2-[1-[[4-[(3-Chlorophenyl)methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071833
US10709688, Ligand 5
CID 131974557
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 24271185
3-[5-(3,5-Dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 164621267
US10202350, Example 59
CID 124124529
US10202350, Example 58
CID 124129077
US10214492, Example 177
CID 134587074
US10214492, Example 101
CID 134587176
7-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
CID 71567248

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 45381043) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is Cc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is UOWFYDRZIMMSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,8-10H,2,7,11H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 406.82 g/mol, XLogP of 4.71, 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)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 45381043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).