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

C16H13Cl2N4O7S2+ — CID 123490730

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

2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid (PubChem CID 123490730) has the molecular formula C16H13Cl2N4O7S2+ and a molecular weight of 508.34 g/mol. Its IUPAC name is 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid
• PubChem CID: 123490730
• Molecular Formula: C16H13Cl2N4O7S2+
• Molecular Weight: 508.34 g/mol
• Exact Mass: 506.96
• IUPAC Name: 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid
• SMILES: CC1=[NH+]N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/p+1/b20-19+
• InChIKey: DWYWPBYWDAZKNX-FMQUCBEESA-O
• XLogP: 1.44
• TPSA: 167.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	1.44
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid (CID 123490730) is 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid.

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

The canonical SMILES for 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid is CC1=[NH+]N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.

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

The InChIKey is DWYWPBYWDAZKNX-FMQUCBEESA-O. The full InChI is InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/p+1/b20-19+.

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

2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid has a molecular weight of 508.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-2-ium-1-yl]benzenesulfonic acid is sourced from PubChem (CID 123490730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).