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

C22H21ClF2N2O3 — CID 45381844

IUPAC3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,28,29)
InChIKeyHWSCOPRNWHDNQI-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.21
Rot. Bonds8

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

3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 45381844) has the molecular formula C22H21ClF2N2O3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID45381844
Molecular FormulaC22H21ClF2N2O3
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,28,29)
InChIKeyHWSCOPRNWHDNQI-UHFFFAOYSA-N
XLogP5.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-(3-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10343558
2-(4-Chlorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10433726
2-(4-Chlorophenyl)-3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 11754311
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 22171039
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 45381844) is 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is HWSCOPRNWHDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O3/c1-3-16-11-18(27(26-16)17-6-4-15(23)5-7-17)12-30-21-19(24)9-14(10-20(21)25)8-13(2)22(28)29/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 434.87 g/mol, XLogP of 5.21, 8 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-ethylpyrazol-5-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45381844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).