4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid

C17H13ClN4O9S2 — CID 135783339

About 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid

4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid (PubChem CID 135783339) has the molecular formula C17H13ClN4O9S2 and a molecular weight of 516.90 g/mol. Its IUPAC name is 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
• PubChem CID: 135783339
• Molecular Formula: C17H13ClN4O9S2
• Molecular Weight: 516.90 g/mol
• Exact Mass: 515.98
• IUPAC Name: 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
• SMILES: Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1C(=O)O
• InChI: InChI=1S/C17H13ClN4O9S2/c1-8-15(16(23)22(21-8)10-2-4-11(5-3-10)32(26,27)28)20-19-12-6-9(18)7-13(33(29,30)31)14(12)17(24)25/h2-7,21H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: ZLOLERZFJFWLBQ-FMQUCBEESA-N
• XLogP: 2.73
• TPSA: 208.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid?

The IUPAC name of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid (CID 135783339) is 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid.

What is the SMILES notation for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid?

The canonical SMILES for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1C(=O)O.

What is the InChIKey of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid?

The InChIKey is ZLOLERZFJFWLBQ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13ClN4O9S2/c1-8-15(16(23)22(21-8)10-2-4-11(5-3-10)32(26,27)28)20-19-12-6-9(18)7-13(33(29,30)31)14(12)17(24)25/h2-7,21H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+.

What are the key properties of 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid?

4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid has a molecular weight of 516.90 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid is sourced from PubChem (CID 135783339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).