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

C37H30N8O19S3 — CID 136657704

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

2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 136657704) has the molecular formula C37H30N8O19S3 and a molecular weight of 986.88 g/mol. Its IUPAC name is 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136657704
• Molecular Formula: C37H30N8O19S3
• Molecular Weight: 986.88 g/mol
• Exact Mass: 986.08
• IUPAC Name: 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4[nH]c(C(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)cc1OCCO
• InChI: InChI=1S/C37H30N8O19S3/c46-9-11-63-28-17-27(29(64-12-10-47)16-26(28)40-39-25-8-6-22(66(57,58)59)15-24(25)36(50)51)41-42-31-30(67(60,61)62)14-18-13-20(3-7-23(18)34(31)48)45-35(49)32(33(44-45)37(52)53)43-38-19-1-4-21(5-2-19)65(54,55)56/h1-8,13-17,44,46-48H,9-12H2,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b40-39+,42-41+,43-38+
• InChIKey: SAUZNXHHALZDJS-GPMUQRBFSA-N
• XLogP: 5.15
• TPSA: 428.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid (CID 136657704) is 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid.

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

The canonical SMILES for 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4[nH]c(C(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)cc1OCCO.

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

The InChIKey is SAUZNXHHALZDJS-GPMUQRBFSA-N. The full InChI is InChI=1S/C37H30N8O19S3/c46-9-11-63-28-17-27(29(64-12-10-47)16-26(28)40-39-25-8-6-22(66(57,58)59)15-24(25)36(50)51)41-42-31-30(67(60,61)62)14-18-13-20(3-7-23(18)34(31)48)45-35(49)32(33(44-45)37(52)53)43-38-19-1-4-21(5-2-19)65(54,55)56/h1-8,13-17,44,46-48H,9-12H2,(H,50,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b40-39+,42-41+,43-38+.

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

2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 986.88 g/mol, XLogP of 5.15, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136657704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).