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

C27H25FN2O5 — CID 129458823

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

2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid (PubChem CID 129458823) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
• PubChem CID: 129458823
• Molecular Formula: C27H25FN2O5
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
• SMILES: COc1cccc(-c2cc(-c3ccc(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC
• InChI: InChI=1S/C27H25FN2O5/c1-33-24-10-6-9-21(27(24)34-2)23-16-22(29-30(23)14-13-18-7-4-3-5-8-18)20-12-11-19(28)15-25(20)35-17-26(31)32/h3-12,15-16H,13-14,17H2,1-2H3,(H,31,32)
• InChIKey: VHISKTHOXZAANB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?

The IUPAC name of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid (CID 129458823) is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid is COc1cccc(-c2cc(-c3ccc(F)cc3OCC(=O)O)nn2CCc2ccccc2)c1OC.

What is the InChIKey of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?

The InChIKey is VHISKTHOXZAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-33-24-10-6-9-21(27(24)34-2)23-16-22(29-30(23)14-13-18-7-4-3-5-8-18)20-12-11-19(28)15-25(20)35-17-26(31)32/h3-12,15-16H,13-14,17H2,1-2H3,(H,31,32).

What are the key properties of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid?

2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid is sourced from PubChem (CID 129458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).