2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

C27H22N4O16S4 — CID 15962492

About 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid (PubChem CID 15962492) has the molecular formula C27H22N4O16S4 and a molecular weight of 786.75 g/mol. Its IUPAC name is 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
• PubChem CID: 15962492
• Molecular Formula: C27H22N4O16S4
• Molecular Weight: 786.75 g/mol
• Exact Mass: 785.99
• IUPAC Name: 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
• SMILES: CC(=O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1=CC=CC=Cc1c(C(C)=O)[nH]n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1=O
• InChI: InChI=1S/C27H22N4O16S4/c1-14(32)24-18(26(34)30(28-24)20-12-16(48(36,37)38)8-10-22(20)50(42,43)44)6-4-3-5-7-19-25(15(2)33)29-31(27(19)35)21-13-17(49(39,40)41)9-11-23(21)51(45,46)47/h3-13,28H,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
• InChIKey: IAJZOXOGLDPLMT-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 322.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.75
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid (CID 15962492) is 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid is CC(=O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1=CC=CC=Cc1c(C(C)=O)[nH]n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1=O.

What is the InChIKey of 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?

The InChIKey is IAJZOXOGLDPLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O16S4/c1-14(32)24-18(26(34)30(28-24)20-12-16(48(36,37)38)8-10-22(20)50(42,43)44)6-4-3-5-7-19-25(15(2)33)29-31(27(19)35)21-13-17(49(39,40)41)9-11-23(21)51(45,46)47/h3-13,28H,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47).

What are the key properties of 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?

2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid has a molecular weight of 786.75 g/mol, XLogP of 0.84, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 15962492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).