2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid

C28H28N2O5 — CID 129453632

About 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid

2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid (PubChem CID 129453632) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
• PubChem CID: 129453632
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
• SMILES: COc1cccc(-c2cc(-c3cc(C)ccc3OCC(=O)O)nn2CCc2ccccc2)c1OC
• InChI: InChI=1S/C28H28N2O5/c1-19-12-13-25(35-18-27(31)32)22(16-19)23-17-24(21-10-7-11-26(33-2)28(21)34-3)30(29-23)15-14-20-8-5-4-6-9-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,31,32)
• InChIKey: BGESOAWDHCLNEF-UHFFFAOYSA-N
• XLogP: 5.25
• 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	472.54
LogP ≤ 5	5.25
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]-4-methylphenoxy]acetic acid?

The IUPAC name of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid (CID 129453632) is 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?

The canonical SMILES for 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid is COc1cccc(-c2cc(-c3cc(C)ccc3OCC(=O)O)nn2CCc2ccccc2)c1OC.

What is the InChIKey of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?

The InChIKey is BGESOAWDHCLNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19-12-13-25(35-18-27(31)32)22(16-19)23-17-24(21-10-7-11-26(33-2)28(21)34-3)30(29-23)15-14-20-8-5-4-6-9-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid?

2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 5.25, 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]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 129453632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).