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

C38H34N8O22S5 — CID 89159521

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

4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 89159521) has the molecular formula C38H34N8O22S5 and a molecular weight of 1115.06 g/mol. Its IUPAC name is 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
• PubChem CID: 89159521
• Molecular Formula: C38H34N8O22S5
• Molecular Weight: 1115.06 g/mol
• Exact Mass: 1114.04
• IUPAC Name: 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
• SMILES: COc1cc(NNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(OC)cc1NNc1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(NNC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O
• InChI: InChI=1S/C38H34N8O22S5/c1-67-28-15-25(29(68-2)14-24(28)40-42-26-11-19(70(55,56)57)9-16-10-20(71(58,59)60)12-27(47)31(16)26)41-43-32-30(72(61,62)63)13-22-21(35(32)48)7-8-23(36(22)73(64,65)66)39-44-33-34(38(50)51)45-46(37(33)49)17-3-5-18(6-4-17)69(52,53)54/h3-15,33,39-44,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
• InChIKey: OJEOWCBCGOTAQL-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 472.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.06
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'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-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?

The IUPAC name of 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 89159521) is 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

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

The canonical SMILES for 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is COc1cc(NNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(OC)cc1NNc1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(NNC3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(=O)O)ccc2c1O.

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

The InChIKey is OJEOWCBCGOTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O22S5/c1-67-28-15-25(29(68-2)14-24(28)40-42-26-11-19(70(55,56)57)9-16-10-20(71(58,59)60)12-27(47)31(16)26)41-43-32-30(72(61,62)63)13-22-21(35(32)48)7-8-23(36(22)73(64,65)66)39-44-33-34(38(50)51)45-46(37(33)49)17-3-5-18(6-4-17)69(52,53)54/h3-15,33,39-44,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66).

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

4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 1115.06 g/mol, XLogP of 2.31, 18 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-3,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-1,7-disulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 89159521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).