disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron

C19H10Cl2N8Na2O9S2 — CID 164512336

About disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron

disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron (PubChem CID 164512336) has the molecular formula C19H10Cl2N8Na2O9S2 and a molecular weight of 675.36 g/mol. Its IUPAC name is disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron.

Molecular Properties

• Compound Name: disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron
• PubChem CID: 164512336
• Molecular Formula: C19H10Cl2N8Na2O9S2
• Molecular Weight: 675.36 g/mol
• Exact Mass: 673.92
• IUPAC Name: disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron
• SMILES: O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)[O-].[H+].[Na+].[Na+]
• InChI: InChI=1S/C19H12Cl2N8O9S2.2Na/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35;;/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+
• InChIKey: XXKGFGPRHOVYBA-YOYNBWDYSA-L
• XLogP: -5.54
• TPSA: 262.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.36
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', '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 disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron?

The IUPAC name of disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron (CID 164512336) is disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron.

What is the SMILES notation for disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron?

The canonical SMILES for disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron is O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)[O-].[H+].[Na+].[Na+].

What is the InChIKey of disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron?

The InChIKey is XXKGFGPRHOVYBA-YOYNBWDYSA-L. The full InChI is InChI=1S/C19H12Cl2N8O9S2.2Na/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35;;/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+;;.

What are the key properties of disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron?

disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron has a molecular weight of 675.36 g/mol, XLogP of -5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron is sourced from PubChem (CID 164512336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).