5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C27H20N6O14S3 — CID 135996713

About 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 135996713) has the molecular formula C27H20N6O14S3 and a molecular weight of 748.69 g/mol. Its IUPAC name is 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
• PubChem CID: 135996713
• Molecular Formula: C27H20N6O14S3
• Molecular Weight: 748.69 g/mol
• Exact Mass: 748.02
• IUPAC Name: 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
• SMILES: COc1cc(/N=N/c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)cc3c2O)c(O)cc1S(=O)O
• InChI: InChI=1S/C27H20N6O14S3/c1-45-19-10-17(18(34)11-21(19)49(40)41)29-30-22-20(48-47-46-39)8-12-2-3-13(9-16(12)25(22)35)28-31-23-24(27(37)38)32-33(26(23)36)14-4-6-15(7-5-14)50(42,43)44/h2-11,34-36,39H,1H3,(H,37,38)(H,40,41)(H,42,43,44)/b30-29+,31-28+
• InChIKey: CMRQRAZUMQQHNN-JZXBUVORSA-N
• XLogP: 5.94
• TPSA: 304.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	748.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The IUPAC name of 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 135996713) is 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The canonical SMILES for 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is COc1cc(/N=N/c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)nn(-c5ccc(S(=O)(=O)O)cc5)c4O)cc3c2O)c(O)cc1S(=O)O.

What is the InChIKey of 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

The InChIKey is CMRQRAZUMQQHNN-JZXBUVORSA-N. The full InChI is InChI=1S/C27H20N6O14S3/c1-45-19-10-17(18(34)11-21(19)49(40)41)29-30-22-20(48-47-46-39)8-12-2-3-13(9-16(12)25(22)35)28-31-23-24(27(37)38)32-33(26(23)36)14-4-6-15(7-5-14)50(42,43)44/h2-11,34-36,39H,1H3,(H,37,38)(H,40,41)(H,42,43,44)/b30-29+,31-28+.

What are the key properties of 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?

5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 748.69 g/mol, XLogP of 5.94, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxy-4-sulfinophenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 135996713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).