4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C17H14N4O12S3 — CID 135979714

About 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 135979714) has the molecular formula C17H14N4O12S3 and a molecular weight of 562.52 g/mol. Its IUPAC name is 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 135979714
• Molecular Formula: C17H14N4O12S3
• Molecular Weight: 562.52 g/mol
• Exact Mass: 561.98
• IUPAC Name: 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)cc1SOOO
• InChI: InChI=1S/C17H14N4O12S3/c1-8-6-13(36(29,30)31)11(7-12(8)34-33-32-25)18-19-14-15(17(23)24)20-21(16(14)22)9-2-4-10(5-3-9)35(26,27)28/h2-7,20,25H,1H3,(H,23,24)(H,26,27,28)(H,29,30,31)/b19-18+
• InChIKey: OROVQRPYGVWVDQ-VHEBQXMUSA-N
• XLogP: 2.51
• TPSA: 247.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 135979714) is 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

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

The canonical SMILES for 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(S(=O)(=O)O)c(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)cc1SOOO.

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

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

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

4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 562.52 g/mol, XLogP of 2.51, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 135979714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).