5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

C22H18N4O7S2 — CID 135979722

About 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 135979722) has the molecular formula C22H18N4O7S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
• PubChem CID: 135979722
• Molecular Formula: C22H18N4O7S2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.06
• IUPAC Name: 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C22H18N4O7S2/c1-14-7-12-18(19(13-14)35(31,32)33)23-24-21-20(15-5-3-2-4-6-15)25-26(22(21)27)16-8-10-17(11-9-16)34(28,29)30/h2-13,25H,1H3,(H,28,29,30)(H,31,32,33)/b24-23+
• InChIKey: TZYOZBIKGGRNOV-WCWDXBQESA-N
• XLogP: 4.05
• TPSA: 171.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 135979722) is 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?

The InChIKey is TZYOZBIKGGRNOV-WCWDXBQESA-N. The full InChI is InChI=1S/C22H18N4O7S2/c1-14-7-12-18(19(13-14)35(31,32)33)23-24-21-20(15-5-3-2-4-6-15)25-26(22(21)27)16-8-10-17(11-9-16)34(28,29)30/h2-13,25H,1H3,(H,28,29,30)(H,31,32,33)/b24-23+.

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

5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 514.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135979722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).