trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

C16H9ClN5Na3O9S2 — CID 102514038

About trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (PubChem CID 102514038) has the molecular formula C16H9ClN5Na3O9S2 and a molecular weight of 583.83 g/mol. Its IUPAC name is trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
• PubChem CID: 102514038
• Molecular Formula: C16H9ClN5Na3O9S2
• Molecular Weight: 583.83 g/mol
• Exact Mass: 582.92
• IUPAC Name: trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
• SMILES: Nc1cc(Cl)c(/N=N/c2c(C(=O)[O-])nn(-c3ccc(S(=O)(=O)[O-])cc3)c2[O-])c(S(=O)(=O)O)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12ClN5O9S2.3Na/c17-10-5-7(18)6-11(33(29,30)31)12(10)19-20-13-14(16(24)25)21-22(15(13)23)8-1-3-9(4-2-8)32(26,27)28;;;/h1-6,23H,18H2,(H,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3/b20-19+
• InChIKey: QHYMIVCBLZIDCB-HVARVCSCSA-K
• XLogP: -8.88
• TPSA: 243.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.83
LogP ≤ 5	-8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The IUPAC name of trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (CID 102514038) is trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

What is the SMILES notation for trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The canonical SMILES for trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is Nc1cc(Cl)c(/N=N/c2c(C(=O)[O-])nn(-c3ccc(S(=O)(=O)[O-])cc3)c2[O-])c(S(=O)(=O)O)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

The InChIKey is QHYMIVCBLZIDCB-HVARVCSCSA-K. The full InChI is InChI=1S/C16H12ClN5O9S2.3Na/c17-10-5-7(18)6-11(33(29,30)31)12(10)19-20-13-14(16(24)25)21-22(15(13)23)8-1-3-9(4-2-8)32(26,27)28;;;/h1-6,23H,18H2,(H,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3/b20-19+;;;.

What are the key properties of trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?

trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate has a molecular weight of 583.83 g/mol, XLogP of -8.88, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 102514038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).