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

C29H26N4O18S4 — CID 57370294

IUPAC2-[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
SMILESCCOC(=O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1=CC=CC=Cc1c(C(=O)OCC)[nH]n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1=O
InChIInChI=1S/C29H26N4O18S4/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyPMNRPBOQFVOEKI-UHFFFAOYSA-N
MW846.80 g/mol
LogP0.79
Rot. Bonds13

About 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

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 (PubChem CID 57370294) has the molecular formula C29H26N4O18S4 and a molecular weight of 846.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID57370294
Molecular FormulaC29H26N4O18S4
Molecular Weight846.80 g/mol
Exact Mass846.01
IUPAC Name2-[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
SMILESCCOC(=O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1=CC=CC=Cc1c(C(=O)OCC)[nH]n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1=O
InChIInChI=1S/C29H26N4O18S4/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyPMNRPBOQFVOEKI-UHFFFAOYSA-N
XLogP0.79
TPSA340.54 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.80
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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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Related Compounds

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
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;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
tetrapotassium;2-[(4E)-3-ethoxycarbonyl-4-[(E)-3-[5-methyl-2-(2-oxidoperoxysulfanyl-5-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
CID 59937639
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
3-[4-[(E,3Z)-3-[3-methoxycarbonyl-5-oxo-1-[5-sulfo-2-(trioxidanylsulfanyl)phenyl]pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]-4-methylbenzenesulfonic acid
CID 59931755
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
2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid
CID 58716114
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
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
disodium;3-(125I)iodo-4-[4-[(1E,3E,5E,7Z)-7-[1-(2-(125I)iodo-4-sulfonatophenyl)-3-methyl-5-oxopyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 44519794
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1=CC=CC=Cc1c(C(=O)OCC)[nH]n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1=O.
What is the InChIKey of 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?
The InChIKey is PMNRPBOQFVOEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O18S4/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49).
What are the key properties of 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?
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 has a molecular weight of 846.80 g/mol, XLogP of 0.79, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57370294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).