3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid

C20H18ClFN2O3 — CID 59455532

IUPAC3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C20H18ClFN2O3/c1-13-14(3-9-19(25)26)2-8-18(20(13)22)27-12-17-10-11-23-24(17)16-6-4-15(21)5-7-16/h2,4-8,10-11H,3,9,12H2,1H3,(H,25,26)
InChIKeyGBBRFLAUBJXCAZ-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.57
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid

3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid (PubChem CID 59455532) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid
PubChem CID59455532
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C20H18ClFN2O3/c1-13-14(3-9-19(25)26)2-8-18(20(13)22)27-12-17-10-11-23-24(17)16-6-4-15(21)5-7-16/h2,4-8,10-11H,3,9,12H2,1H3,(H,25,26)
InChIKeyGBBRFLAUBJXCAZ-UHFFFAOYSA-N
XLogP4.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid (CID 59455532) is 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1F.
What is the InChIKey of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid?
The InChIKey is GBBRFLAUBJXCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-13-14(3-9-19(25)26)2-8-18(20(13)22)27-12-17-10-11-23-24(17)16-6-4-15(21)5-7-16/h2,4-8,10-11H,3,9,12H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid?
3-[4-[[2-(4-chlorophenyl)pyrazol-3-yl]methoxy]-3-fluoro-2-methylphenyl]propanoic acid has a molecular weight of 388.83 g/mol, XLogP of 4.57, 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-fluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 59455532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).