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

C21H19ClF2N2O3 — CID 59455561

IUPAC3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,7-10,12H,6,11H2,1-2H3,(H,27,28)
InChIKeyPQMOIHKCBADEFG-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.95
Rot. Bonds7

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

3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 59455561) has the molecular formula C21H19ClF2N2O3 and a molecular weight of 420.84 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID59455561
Molecular FormulaC21H19ClF2N2O3
Molecular Weight420.84 g/mol
Exact Mass420.11
IUPAC Name3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,7-10,12H,6,11H2,1-2H3,(H,27,28)
InChIKeyPQMOIHKCBADEFG-UHFFFAOYSA-N
XLogP4.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 59455561) is 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is Cc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is PQMOIHKCBADEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3/c1-12(21(27)28)6-14-8-18(23)20(19(24)9-14)29-11-17-7-13(2)25-26(17)16-5-3-4-15(22)10-16/h3-5,7-10,12H,6,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 420.84 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59455561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).