disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C29H24N4Na2O12S2 — CID 56841157

IUPACdisodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCCOC(=O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/C=C\c1c(C(=O)OCC)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].[Na+]
InChIInChI=1S/C29H26N4O12S2.2Na/c1-3-44-28(36)24-22(26(34)32(30-24)18-10-14-20(15-11-18)46(38,39)40)8-6-5-7-9-23-25(29(37)45-4-2)31-33(27(23)35)19-12-16-21(17-13-19)47(41,42)43;;/h5-17,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b7-5+,8-6-,23-9+;;
InChIKeyZEADOPLMAZXGII-IKYVYVINSA-L
MW730.64 g/mol
LogP-4.38
Rot. Bonds11

About disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 56841157) has the molecular formula C29H24N4Na2O12S2 and a molecular weight of 730.64 g/mol. Its IUPAC name is disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID56841157
Molecular FormulaC29H24N4Na2O12S2
Molecular Weight730.64 g/mol
Exact Mass730.06
IUPAC Namedisodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCCOC(=O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/C=C\c1c(C(=O)OCC)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].[Na+]
InChIInChI=1S/C29H26N4O12S2.2Na/c1-3-44-28(36)24-22(26(34)32(30-24)18-10-14-20(15-11-18)46(38,39)40)8-6-5-7-9-23-25(29(37)45-4-2)31-33(27(23)35)19-12-16-21(17-13-19)47(41,42)43;;/h5-17,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b7-5+,8-6-,23-9+;;
InChIKeyZEADOPLMAZXGII-IKYVYVINSA-L
XLogP-4.38
TPSA237.46 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.64
LogP ≤ 5-4.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate with MolForge

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Related Compounds

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
2-[4-[5-[1-(2,5-disulfophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
CID 57370294
dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59109490
dipotassium;4-[4-[(1E,3E,5E)-5-[3-ethyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59960572
disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
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
4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 72583515
2-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-1-(5-hydroxysulfanyl-2-sulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]-4-hydroxysulfanylbenzenesulfonic acid
CID 59902155
disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 59924023
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
ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
CID 54679260
(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59894120

Frequently Asked Questions

What is the IUPAC name of disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 56841157) is disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-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 disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CCOC(=O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/C=C\c1c(C(=O)OCC)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].[Na+].
What is the InChIKey of disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is ZEADOPLMAZXGII-IKYVYVINSA-L. The full InChI is InChI=1S/C29H26N4O12S2.2Na/c1-3-44-28(36)24-22(26(34)32(30-24)18-10-14-20(15-11-18)46(38,39)40)8-6-5-7-9-23-25(29(37)45-4-2)31-33(27(23)35)19-12-16-21(17-13-19)47(41,42)43;;/h5-17,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b7-5+,8-6-,23-9+;;.
What are the key properties of disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 730.64 g/mol, XLogP of -4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 56841157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).