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

C27H22K2N6O10S2 — CID 59071866

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

dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 59071866) has the molecular formula C27H22K2N6O10S2 and a molecular weight of 732.84 g/mol. Its IUPAC name is dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• PubChem CID: 59071866
• Molecular Formula: C27H22K2N6O10S2
• Molecular Weight: 732.84 g/mol
• Exact Mass: 732.01
• IUPAC Name: dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• SMILES: CC(=O)NC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=Cc1c(NC(C)=O)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+]
• InChI: InChI=1S/C27H24N6O10S2.2K/c1-16(34)28-24-22(26(36)32(30-24)18-8-12-20(13-9-18)44(38,39)40)6-4-3-5-7-23-25(29-17(2)35)31-33(27(23)37)19-10-14-21(15-11-19)45(41,42)43;;/h3-15,30H,1-2H3,(H,28,34)(H,29,31,35)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2
• InChIKey: MFBSLRIXHFWVOL-UHFFFAOYSA-L
• XLogP: -5.07
• TPSA: 243.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The IUPAC name of dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 59071866) is dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

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

The canonical SMILES for dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CC(=O)NC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=Cc1c(NC(C)=O)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].

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

The InChIKey is MFBSLRIXHFWVOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H24N6O10S2.2K/c1-16(34)28-24-22(26(36)32(30-24)18-8-12-20(13-9-18)44(38,39)40)6-4-3-5-7-23-25(29-17(2)35)31-33(27(23)37)19-10-14-21(15-11-19)45(41,42)43;;/h3-15,30H,1-2H3,(H,28,34)(H,29,31,35)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2.

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

dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 732.84 g/mol, XLogP of -5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 59071866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).