dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C26H22K2N4O8S2 — CID 59960572

About dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 59960572) has the molecular formula C26H22K2N4O8S2 and a molecular weight of 660.81 g/mol. Its IUPAC name is dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• PubChem CID: 59960572
• Molecular Formula: C26H22K2N4O8S2
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.02
• IUPAC Name: dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• SMILES: CCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/C=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+]
• InChI: InChI=1S/C26H24N4O8S2.2K/c1-3-24-23(26(32)30(28-24)19-11-15-21(16-12-19)40(36,37)38)8-6-4-5-7-22-17(2)27-29(25(22)31)18-9-13-20(14-10-18)39(33,34)35;;/h4-16,27H,3H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b6-4+,7-5+,23-8+
• InChIKey: BBBJKPWVBDXXKZ-NMARWRPJSA-L
• XLogP: -3.40
• TPSA: 184.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The IUPAC name of dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 59960572) is dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

What is the SMILES notation for dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The canonical SMILES for dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/C=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].

What is the InChIKey of dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The InChIKey is BBBJKPWVBDXXKZ-NMARWRPJSA-L. The full InChI is InChI=1S/C26H24N4O8S2.2K/c1-3-24-23(26(32)30(28-24)19-11-15-21(16-12-19)40(36,37)38)8-6-4-5-7-22-17(2)27-29(25(22)31)18-9-13-20(14-10-18)39(33,34)35;;/h4-16,27H,3H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b6-4+,7-5+,23-8+;;.

What are the key properties of dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 660.81 g/mol, XLogP of -3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 59960572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).