4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C25H22N4O8S2 — CID 91982156

About 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 91982156) has the molecular formula C25H22N4O8S2 and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• PubChem CID: 91982156
• Molecular Formula: C25H22N4O8S2
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.09
• IUPAC Name: 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• SMILES: CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/C=C/C=Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
• InChI: InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,26H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4?,23-7+
• InChIKey: TZTOFZIBLYUIGG-COZHKOKDSA-N
• XLogP: 2.89
• TPSA: 179.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The IUPAC name of 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 91982156) is 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The canonical SMILES for 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/C=C/C=Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.

What is the InChIKey of 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The InChIKey is TZTOFZIBLYUIGG-COZHKOKDSA-N. The full InChI is InChI=1S/C25H22N4O8S2/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37/h3-15,26H,1-2H3,(H,32,33,34)(H,35,36,37)/b5-3+,6-4?,23-7+.

What are the key properties of 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 570.61 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 91982156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).