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

C21H19ClF2N2O3 — CID 45380739

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
SMILESCc1cc(COc2c(F)cc(C(C)CC(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(7-20(27)28)14-9-18(23)21(19(24)10-14)29-11-17-8-13(2)25-26(17)16-5-3-15(22)4-6-16/h3-6,8-10,12H,7,11H2,1-2H3,(H,27,28)
InChIKeyLBLYKIRUMBPSTP-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.27
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid (PubChem CID 45380739) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
PubChem CID45380739
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid
SMILESCc1cc(COc2c(F)cc(C(C)CC(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(7-20(27)28)14-9-18(23)21(19(24)10-14)29-11-17-8-13(2)25-26(17)16-5-3-15(22)4-6-16/h3-6,8-10,12H,7,11H2,1-2H3,(H,27,28)
InChIKeyLBLYKIRUMBPSTP-UHFFFAOYSA-N
XLogP5.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic 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-(3-methylphenyl)propanoic acid
CID 22171092
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
1-(4-chlorophenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11340857
3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methoxyphenyl)propanoic acid
CID 15002730
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-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid (CID 45380739) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid is Cc1cc(COc2c(F)cc(C(C)CC(=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]butanoic acid?
The InChIKey is LBLYKIRUMBPSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/c1-12(7-20(27)28)14-9-18(23)21(19(24)10-14)29-11-17-8-13(2)25-26(17)16-5-3-15(22)4-6-16/h3-6,8-10,12H,7,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]butanoic acid has a molecular weight of 420.84 g/mol, XLogP of 5.27, 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]butanoic acid is sourced from PubChem (CID 45380739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).