copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid

C31H32CuN6O9S — CID 161228490

About copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid

copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 161228490) has the molecular formula C31H32CuN6O9S and a molecular weight of 728.24 g/mol. Its IUPAC name is copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 161228490
• Molecular Formula: C31H32CuN6O9S
• Molecular Weight: 728.24 g/mol
• Exact Mass: 727.12
• IUPAC Name: copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid
• SMILES: CC.CC.COc1ccc(O)c(/N=N\c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)nn(-c5ccccc5)c4O)cc3c2O)c1.[Cu]
• InChI: InChI=1S/C27H20N6O9S.2C2H6.Cu/c1-40-17-9-10-20(34)19(13-17)29-30-22-21(43-42-41-39)11-14-7-8-15(12-18(14)25(22)35)28-31-23-24(27(37)38)32-33(26(23)36)16-5-3-2-4-6-16;2*1-2;/h2-13,34-36,39H,1H3,(H,37,38);2*1-2H3;/b30-29-,31-28+
• InChIKey: HCOUAMNXMAIGET-LMXNONLVSA-N
• XLogP: 9.16
• TPSA: 213.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.24
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid (CID 161228490) is copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid.

What is the SMILES notation for copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid?

The canonical SMILES for copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid is CC.CC.COc1ccc(O)c(/N=N\c2c(SOOO)cc3ccc(/N=N/c4c(C(=O)O)nn(-c5ccccc5)c4O)cc3c2O)c1.[Cu].

What is the InChIKey of copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid?

The InChIKey is HCOUAMNXMAIGET-LMXNONLVSA-N. The full InChI is InChI=1S/C27H20N6O9S.2C2H6.Cu/c1-40-17-9-10-20(34)19(13-17)29-30-22-21(43-42-41-39)11-14-7-8-15(12-18(14)25(22)35)28-31-23-24(27(37)38)32-33(26(23)36)16-5-3-2-4-6-16;2*1-2;/h2-13,34-36,39H,1H3,(H,37,38);2*1-2H3;/b30-29-,31-28+;;;.

What are the key properties of copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid?

copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 728.24 g/mol, XLogP of 9.16, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for copper;ethane;5-hydroxy-4-[[8-hydroxy-7-[(2-hydroxy-5-methoxyphenyl)diazenyl]-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 161228490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).