4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid

C29H30N2O4 — CID 129457366

About 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid

4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid (PubChem CID 129457366) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
• PubChem CID: 129457366
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
• SMILES: CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1
• InChI: InChI=1S/C29H30N2O4/c1-3-4-18-35-28-15-14-22(29(32)33)19-24(28)25-20-26(23-12-8-9-13-27(23)34-2)31(30-25)17-16-21-10-6-5-7-11-21/h5-15,19-20H,3-4,16-18H2,1-2H3,(H,32,33)
• InChIKey: PENAQRGWKXSLPK-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid?

The IUPAC name of 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid (CID 129457366) is 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid is CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCc2ccccc2)n1.

What is the InChIKey of 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid?

The InChIKey is PENAQRGWKXSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-3-4-18-35-28-15-14-22(29(32)33)19-24(28)25-20-26(23-12-8-9-13-27(23)34-2)31(30-25)17-16-21-10-6-5-7-11-21/h5-15,19-20H,3-4,16-18H2,1-2H3,(H,32,33).

What are the key properties of 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid?

4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 129457366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).