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

C26H24N4O15S3 — CID 59931755

IUPAC3-[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
SMILESCOOCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2C)c(=O)c1/C=C/C=C1\C(=O)N(c2cc(S(=O)(=O)O)ccc2SOOO)N=C1C(=O)OC
InChIInChI=1S/C26H24N4O15S3/c1-14-7-8-15(47(35,36)37)11-20(14)29-24(31)17(19(27-29)13-43-42-3)5-4-6-18-23(26(33)41-2)28-30(25(18)32)21-12-16(48(38,39)40)9-10-22(21)46-45-44-34/h4-12,27,34H,13H2,1-3H3,(H,35,36,37)(H,38,39,40)/b5-4+,18-6-
InChIKeyDJRSTUPYBRNIJO-LWILEHKSSA-N
MW728.69 g/mol
LogP1.99
Rot. Bonds13

About 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

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 (PubChem CID 59931755) has the molecular formula C26H24N4O15S3 and a molecular weight of 728.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID59931755
Molecular FormulaC26H24N4O15S3
Molecular Weight728.69 g/mol
Exact Mass728.04
IUPAC Name3-[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
SMILESCOOCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2C)c(=O)c1/C=C/C=C1\C(=O)N(c2cc(S(=O)(=O)O)ccc2SOOO)N=C1C(=O)OC
InChIInChI=1S/C26H24N4O15S3/c1-14-7-8-15(47(35,36)37)11-20(14)29-24(31)17(19(27-29)13-43-42-3)5-4-6-18-23(26(33)41-2)28-30(25(18)32)21-12-16(48(38,39)40)9-10-22(21)46-45-44-34/h4-12,27,34H,13H2,1-3H3,(H,35,36,37)(H,38,39,40)/b5-4+,18-6-
InChIKeyDJRSTUPYBRNIJO-LWILEHKSSA-N
XLogP1.99
TPSA262.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 51.99
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
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
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
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
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-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid
CID 137131488
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COOCc1[nH]n(-c2cc(S(=O)(=O)O)ccc2C)c(=O)c1/C=C/C=C1\C(=O)N(c2cc(S(=O)(=O)O)ccc2SOOO)N=C1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is DJRSTUPYBRNIJO-LWILEHKSSA-N. The full InChI is InChI=1S/C26H24N4O15S3/c1-14-7-8-15(47(35,36)37)11-20(14)29-24(31)17(19(27-29)13-43-42-3)5-4-6-18-23(26(33)41-2)28-30(25(18)32)21-12-16(48(38,39)40)9-10-22(21)46-45-44-34/h4-12,27,34H,13H2,1-3H3,(H,35,36,37)(H,38,39,40)/b5-4+,18-6-.
What are the key properties of 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?
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 has a molecular weight of 728.69 g/mol, XLogP of 1.99, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59931755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).