5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid

C20H14N4O15S4 — CID 89201057

About 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid

5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid (PubChem CID 89201057) has the molecular formula C20H14N4O15S4 and a molecular weight of 678.61 g/mol. Its IUPAC name is 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
• PubChem CID: 89201057
• Molecular Formula: C20H14N4O15S4
• Molecular Weight: 678.61 g/mol
• Exact Mass: 677.93
• IUPAC Name: 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
• SMILES: O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C20H14N4O15S4/c25-19-17(18(20(26)27)23-24(19)10-1-3-11(4-2-10)40(28,29)30)22-21-14-8-13-9(6-16(14)43(37,38)39)5-12(41(31,32)33)7-15(13)42(34,35)36/h1-8,17H,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b22-21+
• InChIKey: BTLDMKRPENICLG-QURGRASLSA-N
• XLogP: 0.77
• TPSA: 312.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.61
LogP ≤ 5	0.77
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': 'het_5_A(7)', '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-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid?

The IUPAC name of 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid (CID 89201057) is 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid?

The canonical SMILES for 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.

What is the InChIKey of 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid?

The InChIKey is BTLDMKRPENICLG-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N4O15S4/c25-19-17(18(20(26)27)23-24(19)10-1-3-11(4-2-10)40(28,29)30)22-21-14-8-13-9(6-16(14)43(37,38)39)5-12(41(31,32)33)7-15(13)42(34,35)36/h1-8,17H,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b22-21+.

What are the key properties of 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid?

5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid has a molecular weight of 678.61 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 89201057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).