2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid

C27H25FN2O4 — CID 110161590

IUPAC2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2ccc(F)cc2OCC(=O)O)nn1CCc1ccccc1
InChIInChI=1S/C27H25FN2O4/c1-2-33-25-11-7-6-10-22(25)24-17-23(29-30(24)15-14-19-8-4-3-5-9-19)21-13-12-20(28)16-26(21)34-18-27(31)32/h3-13,16-17H,2,14-15,18H2,1H3,(H,31,32)
InChIKeyFZOIMPPOWJULBY-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.46
Rot. Bonds10

About 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid

2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid (PubChem CID 110161590) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
PubChem CID110161590
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
SMILESCCOc1ccccc1-c1cc(-c2ccc(F)cc2OCC(=O)O)nn1CCc1ccccc1
InChIInChI=1S/C27H25FN2O4/c1-2-33-25-11-7-6-10-22(25)24-17-23(29-30(24)15-14-19-8-4-3-5-9-19)21-13-12-20(28)16-26(21)34-18-27(31)32/h3-13,16-17H,2,14-15,18H2,1H3,(H,31,32)
InChIKeyFZOIMPPOWJULBY-UHFFFAOYSA-N
XLogP5.46
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid (CID 110161590) is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid is CCOc1ccccc1-c1cc(-c2ccc(F)cc2OCC(=O)O)nn1CCc1ccccc1.
What is the InChIKey of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?
The InChIKey is FZOIMPPOWJULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-2-33-25-11-7-6-10-22(25)24-17-23(29-30(24)15-14-19-8-4-3-5-9-19)21-13-12-20(28)16-26(21)34-18-27(31)32/h3-13,16-17H,2,14-15,18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?
2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid has a molecular weight of 460.51 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid is sourced from PubChem (CID 110161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).