dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate

C25H16K2N4O12S2 — CID 20833147

IUPACdipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K+].[K+]
InChIInChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b3-1+,4-2+,19-5-;;
InChIKeyJCGBFZMAOUKSPX-SAJZWCDJSA-L
MW706.75 g/mol
LogP-7.32
Rot. Bonds9

About dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate

dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate (PubChem CID 20833147) has the molecular formula C25H16K2N4O12S2 and a molecular weight of 706.75 g/mol. Its IUPAC name is dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namedipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
PubChem CID20833147
Molecular FormulaC25H16K2N4O12S2
Molecular Weight706.75 g/mol
Exact Mass705.95
IUPAC Namedipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K+].[K+]
InChIInChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b3-1+,4-2+,19-5-;;
InChIKeyJCGBFZMAOUKSPX-SAJZWCDJSA-L
XLogP-7.32
TPSA259.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 5-7.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The IUPAC name of dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate (CID 20833147) is dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The canonical SMILES for dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate is O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K+].[K+].
What is the InChIKey of dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The InChIKey is JCGBFZMAOUKSPX-SAJZWCDJSA-L. The full InChI is InChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/b3-1+,4-2+,19-5-;;.
What are the key properties of dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate has a molecular weight of 706.75 g/mol, XLogP of -7.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(4Z)-4-[(2E,4E)-5-[5-carboxylato-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 20833147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).