2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C37H29N9O21S3 — CID 137083322

About 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 137083322) has the molecular formula C37H29N9O21S3 and a molecular weight of 1031.88 g/mol. Its IUPAC name is 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• PubChem CID: 137083322
• Molecular Formula: C37H29N9O21S3
• Molecular Weight: 1031.88 g/mol
• Exact Mass: 1031.06
• IUPAC Name: 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/c1c(C(=O)O)[nH]n(-c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cc(OCCO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4OCCO)c(O)c3c2)c1=O
• InChI: InChI=1S/C37H29N9O21S3/c47-7-9-66-27-16-26(28(67-10-8-48)15-25(27)40-39-24-5-3-19(46(55)56)13-29(24)69(60,61)62)41-42-31-30(70(63,64)65)11-17-1-2-18(12-21(17)34(31)49)45-35(50)32(33(44-45)37(53)54)43-38-23-6-4-20(68(57,58)59)14-22(23)36(51)52/h1-6,11-16,44,47-49H,7-10H2,(H,51,52)(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b40-39+,42-41+,43-38+
• InChIKey: QTDIXNDXYWPDEO-GPMUQRBFSA-N
• XLogP: 5.06
• TPSA: 471.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	9
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-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 137083322) is 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/c1c(C(=O)O)[nH]n(-c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cc(OCCO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4OCCO)c(O)c3c2)c1=O.

What is the InChIKey of 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

The InChIKey is QTDIXNDXYWPDEO-GPMUQRBFSA-N. The full InChI is InChI=1S/C37H29N9O21S3/c47-7-9-66-27-16-26(28(67-10-8-48)15-25(27)40-39-24-5-3-19(46(55)56)13-29(24)69(60,61)62)41-42-31-30(70(63,64)65)11-17-1-2-18(12-21(17)34(31)49)45-35(50)32(33(44-45)37(53)54)43-38-23-6-4-20(68(57,58)59)14-22(23)36(51)52/h1-6,11-16,44,47-49H,7-10H2,(H,51,52)(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b40-39+,42-41+,43-38+.

What are the key properties of 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?

2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 1031.88 g/mol, XLogP of 5.06, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 137083322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).