4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

C41H37N9O13S2 — CID 136610843

About 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid

4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (PubChem CID 136610843) has the molecular formula C41H37N9O13S2 and a molecular weight of 927.93 g/mol. Its IUPAC name is 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136610843
• Molecular Formula: C41H37N9O13S2
• Molecular Weight: 927.93 g/mol
• Exact Mass: 927.20
• IUPAC Name: 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
• SMILES: COc1cc(/N=N/c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)cc3c2O)c(OC)cc1/N=N/c1ccc(S(=O)(=O)CCN2CCCC2C(=O)O)cc1
• InChI: InChI=1S/C41H37N9O13S2/c1-60-32-22-30(33(61-2)21-29(32)44-42-24-12-14-27(15-13-24)65(58,59)18-17-49-16-6-9-31(49)40(53)54)45-46-35-34(64-63-62-57)19-23-10-11-25(20-28(23)38(35)51)43-47-36-37(41(55)56)48-50(39(36)52)26-7-4-3-5-8-26/h3-5,7-8,10-15,19-22,31,48,51,57H,6,9,16-18H2,1-2H3,(H,53,54)(H,55,56)/b44-42+,46-45+,47-43+
• InChIKey: AIPQJIQCOOOEPD-OCDBHGSDSA-N
• XLogP: 8.74
• TPSA: 301.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.93
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid (CID 136610843) is 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is COc1cc(/N=N/c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)[nH]n(-c5ccccc5)c4=O)cc3c2O)c(OC)cc1/N=N/c1ccc(S(=O)(=O)CCN2CCCC2C(=O)O)cc1.

What is the InChIKey of 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

The InChIKey is AIPQJIQCOOOEPD-OCDBHGSDSA-N. The full InChI is InChI=1S/C41H37N9O13S2/c1-60-32-22-30(33(61-2)21-29(32)44-42-24-12-14-27(15-13-24)65(58,59)18-17-49-16-6-9-31(49)40(53)54)45-46-35-34(64-63-62-57)19-23-10-11-25(20-28(23)38(35)51)43-47-36-37(41(55)56)48-50(39(36)52)26-7-4-3-5-8-26/h3-5,7-8,10-15,19-22,31,48,51,57H,6,9,16-18H2,1-2H3,(H,53,54)(H,55,56)/b44-42+,46-45+,47-43+.

What are the key properties of 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid?

4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 927.93 g/mol, XLogP of 8.74, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[[4-[[4-[2-(2-carboxypyrrolidin-1-yl)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136610843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).