4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate

C26H19N4O9S- — CID 59157153

About 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate

4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate (PubChem CID 59157153) has the molecular formula C26H19N4O9S- and a molecular weight of 563.52 g/mol. Its IUPAC name is 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate
• PubChem CID: 59157153
• Molecular Formula: C26H19N4O9S-
• Molecular Weight: 563.52 g/mol
• Exact Mass: 563.09
• IUPAC Name: 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate
• SMILES: Cc1ccc(-n2[nH]c(C(=O)O)c(/C=C/C=C/C=C3\C(=O)N(c4ccc(S(=O)(=O)[O-])cc4)N=C3C(=O)O)c2=O)cc1
• InChI: InChI=1S/C26H20N4O9S/c1-15-7-9-16(10-8-15)29-23(31)19(21(27-29)25(33)34)5-3-2-4-6-20-22(26(35)36)28-30(24(20)32)17-11-13-18(14-12-17)40(37,38)39/h2-14,27H,1H3,(H,33,34)(H,35,36)(H,37,38,39)/p-1/b4-2+,5-3+,20-6-
• InChIKey: SDGNSJWEDJNHDH-GMOMQGJLSA-M
• XLogP: 2.06
• TPSA: 202.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The IUPAC name of 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate (CID 59157153) is 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate.

What is the SMILES notation for 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The canonical SMILES for 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate is Cc1ccc(-n2[nH]c(C(=O)O)c(/C=C/C=C/C=C3\C(=O)N(c4ccc(S(=O)(=O)[O-])cc4)N=C3C(=O)O)c2=O)cc1.

What is the InChIKey of 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The InChIKey is SDGNSJWEDJNHDH-GMOMQGJLSA-M. The full InChI is InChI=1S/C26H20N4O9S/c1-15-7-9-16(10-8-15)29-23(31)19(21(27-29)25(33)34)5-3-2-4-6-20-22(26(35)36)28-30(24(20)32)17-11-13-18(14-12-17)40(37,38)39/h2-14,27H,1H3,(H,33,34)(H,35,36)(H,37,38,39)/p-1/b4-2+,5-3+,20-6-.

What are the key properties of 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate has a molecular weight of 563.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 59157153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).