2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C37H31N9O20S3 — CID 136643508

About 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 136643508) has the molecular formula C37H31N9O20S3 and a molecular weight of 1017.90 g/mol. Its IUPAC name is 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136643508
• Molecular Formula: C37H31N9O20S3
• Molecular Weight: 1017.90 g/mol
• Exact Mass: 1017.08
• IUPAC Name: 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5[nH]c(C(=O)O)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)c5=O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C37H31N9O20S3/c1-64-21-4-7-24(30(15-21)68(58,59)60)38-40-25-16-28(66-11-9-48)26(17-27(25)65-10-8-47)41-42-32-31(69(61,62)63)13-18-12-19(2-5-22(18)35(32)49)45-36(50)33(34(44-45)37(51)52)43-39-23-6-3-20(46(53)54)14-29(23)67(55,56)57/h2-7,12-17,44,47-49H,8-11H2,1H3,(H,51,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,42-41+,43-39+
• InChIKey: MSRMUTLMSUFIIY-CVVKNPDDSA-N
• XLogP: 5.37
• TPSA: 443.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.90
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 136643508) is 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5[nH]c(C(=O)O)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)c5=O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The InChIKey is MSRMUTLMSUFIIY-CVVKNPDDSA-N. The full InChI is InChI=1S/C37H31N9O20S3/c1-64-21-4-7-24(30(15-21)68(58,59)60)38-40-25-16-28(66-11-9-48)26(17-27(25)65-10-8-47)41-42-32-31(69(61,62)63)13-18-12-19(2-5-22(18)35(32)49)45-36(50)33(34(44-45)37(51)52)43-39-23-6-3-20(46(53)54)14-29(23)67(55,56)57/h2-7,12-17,44,47-49H,8-11H2,1H3,(H,51,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,42-41+,43-39+.

What are the key properties of 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 1017.90 g/mol, XLogP of 5.37, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).