tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

C25H18K4N4O16S4 — CID 59937639

About tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59937639) has the molecular formula C25H18K4N4O16S4 and a molecular weight of 915.09 g/mol. Its IUPAC name is tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

• Compound Name: tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• PubChem CID: 59937639
• Molecular Formula: C25H18K4N4O16S4
• Molecular Weight: 915.09 g/mol
• Exact Mass: 913.81
• IUPAC Name: tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• SMILES: CCOC(=O)C1=NN(c2cc(SOO[O-])ccc2S(=O)(=O)[O-])C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c1=O.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C25H22N4O16S4.4K/c1-3-41-25(32)22-17(24(31)29(27-22)19-11-14(46-44-42-33)7-10-21(19)49(38,39)40)6-4-5-16-13(2)26-28(23(16)30)18-12-15(48(35,36)37)8-9-20(18)47-45-43-34;;;;/h4-12,26,33-34H,3H2,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4/b5-4+,17-6+
• InChIKey: KIQBNFQITVCBKO-RPUOJIMESA-J
• XLogP: -12.34
• TPSA: 294.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.09
LogP ≤ 5	-12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The IUPAC name of tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 59937639) is tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

What is the SMILES notation for tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The canonical SMILES for tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is CCOC(=O)C1=NN(c2cc(SOO[O-])ccc2S(=O)(=O)[O-])C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2cc(S(=O)(=O)[O-])ccc2SOO[O-])c1=O.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The InChIKey is KIQBNFQITVCBKO-RPUOJIMESA-J. The full InChI is InChI=1S/C25H22N4O16S4.4K/c1-3-41-25(32)22-17(24(31)29(27-22)19-11-14(46-44-42-33)7-10-21(19)49(38,39)40)6-4-5-16-13(2)26-28(23(16)30)18-12-15(48(35,36)37)8-9-20(18)47-45-43-34;;;;/h4-12,26,33-34H,3H2,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4/b5-4+,17-6+;;;;.

What are the key properties of tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 915.09 g/mol, XLogP of -12.34, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59937639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).