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

C38H34N8O21S4 — CID 136649113

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

4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136649113) has the molecular formula C38H34N8O21S4 and a molecular weight of 1066.99 g/mol. Its IUPAC name is 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136649113
• Molecular Formula: C38H34N8O21S4
• Molecular Weight: 1066.99 g/mol
• Exact Mass: 1066.07
• IUPAC Name: 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)cc1OCCO
• InChI: InChI=1S/C38H34N8O21S4/c1-18-13-24(27(65-2)17-30(18)69(56,57)58)40-41-25-15-29(67-12-10-48)26(16-28(25)66-11-9-47)42-43-32-31(70(59,60)61)14-22-21(35(32)49)7-8-23(36(22)71(62,63)64)39-44-33-34(38(51)52)45-46(37(33)50)19-3-5-20(6-4-19)68(53,54)55/h3-8,13-17,45,47-49H,9-12H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b41-40+,43-42+,44-39+
• InChIKey: BUKCKMPNPAASIN-XLOLOKAYSA-N
• XLogP: 5.01
• TPSA: 455.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.99
LogP ≤ 5	5.01
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 136649113) is 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

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

The canonical SMILES for 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4c(C(=O)O)[nH]n(-c5ccc(S(=O)(=O)O)cc5)c4=O)ccc3c2O)cc1OCCO.

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

The InChIKey is BUKCKMPNPAASIN-XLOLOKAYSA-N. The full InChI is InChI=1S/C38H34N8O21S4/c1-18-13-24(27(65-2)17-30(18)69(56,57)58)40-41-25-15-29(67-12-10-48)26(16-28(25)66-11-9-47)42-43-32-31(70(59,60)61)14-22-21(35(32)49)7-8-23(36(22)71(62,63)64)39-44-33-34(38(51)52)45-46(37(33)50)19-3-5-20(6-4-19)68(53,54)55/h3-8,13-17,45,47-49H,9-12H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b41-40+,43-42+,44-39+.

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

4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 1066.99 g/mol, XLogP of 5.01, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136649113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).