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

C20H16ClF3N2O3 — CID 45381149

IUPAC3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(F)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClF3N2O3/c1-11-6-15(26(25-11)14-4-2-13(21)3-5-14)10-29-19-16(22)7-12(8-17(19)23)9-18(24)20(27)28/h2-8,18H,9-10H2,1H3,(H,27,28)
InChIKeySYZRMRFCRFNYAI-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.66
Rot. Bonds7

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

3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid (PubChem CID 45381149) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid
PubChem CID45381149
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(F)C(=O)O)cc2F)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H16ClF3N2O3/c1-11-6-15(26(25-11)14-4-2-13(21)3-5-14)10-29-19-16(22)7-12(8-17(19)23)9-18(24)20(27)28/h2-8,18H,9-10H2,1H3,(H,27,28)
InChIKeySYZRMRFCRFNYAI-UHFFFAOYSA-N
XLogP4.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.66
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
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]-2-fluoropropanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid (CID 45381149) is 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid is Cc1cc(COc2c(F)cc(CC(F)C(=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]-2-fluoropropanoic acid?
The InChIKey is SYZRMRFCRFNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-11-6-15(26(25-11)14-4-2-13(21)3-5-14)10-29-19-16(22)7-12(8-17(19)23)9-18(24)20(27)28/h2-8,18H,9-10H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid?
3-[4-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-fluoropropanoic acid has a molecular weight of 424.81 g/mol, XLogP of 4.66, 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]-2-fluoropropanoic acid is sourced from PubChem (CID 45381149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).