4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid

C25H22N4O5 — CID 166555473

About 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid

4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid (PubChem CID 166555473) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid
• PubChem CID: 166555473
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid
• SMILES: CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(=O)O)cc3)c2)c1=O
• InChI: InChI=1S/C25H22N4O5/c1-3-34-22-7-5-4-6-21(22)26-27-23-15(2)28-29(24(23)31)19-12-18(13-20(30)14-19)16-8-10-17(11-9-16)25(32)33/h4-14,28,30H,3H2,1-2H3,(H,32,33)/b27-26+
• InChIKey: FZNSTQBRTZAOCV-CYYJNZCTSA-N
• XLogP: 5.36
• TPSA: 129.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid?

The IUPAC name of 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid (CID 166555473) is 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid?

The canonical SMILES for 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(=O)O)cc3)c2)c1=O.

What is the InChIKey of 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid?

The InChIKey is FZNSTQBRTZAOCV-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-3-34-22-7-5-4-6-21(22)26-27-23-15(2)28-29(24(23)31)19-12-18(13-20(30)14-19)16-8-10-17(11-9-16)25(32)33/h4-14,28,30H,3H2,1-2H3,(H,32,33)/b27-26+.

What are the key properties of 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid?

4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2-ethoxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-5-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 166555473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).