(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

C23H16N4O12S2 — CID 5337508

IUPAC(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-
InChIKeySFWSBBFIPHWMPI-AZYLEGEESA-N
MW604.53 g/mol
LogP0.78
Rot. Bonds8

About (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 5337508) has the molecular formula C23H16N4O12S2 and a molecular weight of 604.53 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID5337508
Molecular FormulaC23H16N4O12S2
Molecular Weight604.53 g/mol
Exact Mass604.02
IUPAC Name(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-
InChIKeySFWSBBFIPHWMPI-AZYLEGEESA-N
XLogP0.78
TPSA253.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 5337508) is (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SFWSBBFIPHWMPI-AZYLEGEESA-N. The full InChI is InChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b2-1+,17-3-.
What are the key properties of (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 604.53 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 5337508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).