3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

C27H24N2O4 — CID 11743963

About 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 11743963) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
• PubChem CID: 11743963
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
• SMILES: Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H24N2O4/c1-17-6-9-22(10-7-17)29-24(20-8-11-25-26(13-20)33-16-32-25)15-21(28-29)14-23(27(30)31)19-5-3-4-18(2)12-19/h3-13,15,23H,14,16H2,1-2H3,(H,30,31)
• InChIKey: GHIDEAPVGGHFQO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 11743963) is 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?

The InChIKey is GHIDEAPVGGHFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-6-9-22(10-7-17)29-24(20-8-11-25-26(13-20)33-16-32-25)15-21(28-29)14-23(27(30)31)19-5-3-4-18(2)12-19/h3-13,15,23H,14,16H2,1-2H3,(H,30,31).

What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?

3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 11743963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).