4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C38H34N8O18S4 — CID 91480231

About 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 91480231) has the molecular formula C38H34N8O18S4 and a molecular weight of 1019.00 g/mol. Its IUPAC name is 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 91480231
• Molecular Formula: C38H34N8O18S4
• Molecular Weight: 1019.00 g/mol
• Exact Mass: 1018.09
• IUPAC Name: 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: COc1cc(NNc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1NNc1c(S(=O)(=O)O)cc2cc(NNc3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)ccc2c1O
• InChI: InChI=1S/C38H34N8O18S4/c1-17-11-27(29(64-2)16-26(17)41-40-25-9-10-30(67(58,59)60)24-14-22(66(55,56)57)15-28(47)32(24)25)42-43-33-31(68(61,62)63)13-18-12-19(3-8-23(18)36(33)48)39-44-34-35(38(50)51)45-46(37(34)49)20-4-6-21(7-5-20)65(52,53)54/h3-16,39-45,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
• InChIKey: XGPGJGMFFJOSOB-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 414.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 91480231) is 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(NNc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1NNc1c(S(=O)(=O)O)cc2cc(NNc3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)ccc2c1O.

What is the InChIKey of 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is XGPGJGMFFJOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O18S4/c1-17-11-27(29(64-2)16-26(17)41-40-25-9-10-30(67(58,59)60)24-14-22(66(55,56)57)15-28(47)32(24)25)42-43-33-31(68(61,62)63)13-18-12-19(3-8-23(18)36(33)48)39-44-34-35(38(50)51)45-46(37(34)49)20-4-6-21(7-5-20)65(52,53)54/h3-16,39-45,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63).

What are the key properties of 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 1019.00 g/mol, XLogP of 4.20, 16 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 91480231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).