4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

C29H17N6O9S-3 — CID 135514172

About 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (PubChem CID 135514172) has the molecular formula C29H17N6O9S-3 and a molecular weight of 625.56 g/mol. Its IUPAC name is 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
• PubChem CID: 135514172
• Molecular Formula: C29H17N6O9S-3
• Molecular Weight: 625.56 g/mol
• Exact Mass: 625.08
• IUPAC Name: 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
• SMILES: O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(C(=O)[O-])nn(-c5ccc(S(=O)(=O)[O-])cc5)c4O)cc3)cc2)ccc1O
• InChI: InChI=1S/C29H20N6O9S/c36-24-14-9-20(15-23(24)28(38)39)32-30-18-5-1-16(2-6-18)17-3-7-19(8-4-17)31-33-25-26(29(40)41)34-35(27(25)37)21-10-12-22(13-11-21)45(42,43)44/h1-15,36-37H,(H,38,39)(H,40,41)(H,42,43,44)/p-3/b32-30+,33-31+
• InChIKey: DZBDUMGBQMVVHJ-RRPBDJRISA-K
• XLogP: 3.41
• TPSA: 245.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The IUPAC name of 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (CID 135514172) is 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

What is the SMILES notation for 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The canonical SMILES for 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(C(=O)[O-])nn(-c5ccc(S(=O)(=O)[O-])cc5)c4O)cc3)cc2)ccc1O.

What is the InChIKey of 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The InChIKey is DZBDUMGBQMVVHJ-RRPBDJRISA-K. The full InChI is InChI=1S/C29H20N6O9S/c36-24-14-9-20(15-23(24)28(38)39)32-30-18-5-1-16(2-6-18)17-3-7-19(8-4-17)31-33-25-26(29(40)41)34-35(27(25)37)21-10-12-22(13-11-21)45(42,43)44/h1-15,36-37H,(H,38,39)(H,40,41)(H,42,43,44)/p-3/b32-30+,33-31+.

What are the key properties of 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate has a molecular weight of 625.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 135514172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).