2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C17H14N4O12S3 — CID 135979715

About 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 135979715) has the molecular formula C17H14N4O12S3 and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• PubChem CID: 135979715
• Molecular Formula: C17H14N4O12S3
• Molecular Weight: 562.52 g/mol
• Exact Mass: 561.98
• IUPAC Name: 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• SMILES: Cc1ccc(/N=N/c2c(C(=O)O)[nH]n(-c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c2=O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C17H14N4O12S3/c1-8-2-4-10(13(6-8)36(31,32)33)18-19-14-15(17(23)24)20-21(16(14)22)11-7-9(34(25,26)27)3-5-12(11)35(28,29)30/h2-7,20H,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)/b19-18+
• InChIKey: ZIFWFGYWGFQXCH-VHEBQXMUSA-N
• XLogP: 1.33
• TPSA: 262.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 135979715) is 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1ccc(/N=N/c2c(C(=O)O)[nH]n(-c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c2=O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The InChIKey is ZIFWFGYWGFQXCH-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N4O12S3/c1-8-2-4-10(13(6-8)36(31,32)33)18-19-14-15(17(23)24)20-21(16(14)22)11-7-9(34(25,26)27)3-5-12(11)35(28,29)30/h2-7,20H,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)/b19-18+.

What are the key properties of 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 562.52 g/mol, XLogP of 1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 135979715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).