(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

C23H18N4O12S2 — CID 137131488

IUPAC(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
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/C23H18N4O12S2/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/h1-11,20,25,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b3-1+,16-2-
InChIKeyCOZYWZUAYOBDOS-ULJZOQRPSA-N
MW606.55 g/mol
LogP0.58
Rot. Bonds8

About (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

(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 (PubChem CID 137131488) has the molecular formula C23H18N4O12S2 and a molecular weight of 606.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137131488
Molecular FormulaC23H18N4O12S2
Molecular Weight606.55 g/mol
Exact Mass606.04
IUPAC Name(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
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/C23H18N4O12S2/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/h1-11,20,25,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b3-1+,16-2-
InChIKeyCOZYWZUAYOBDOS-ULJZOQRPSA-N
XLogP0.58
TPSA256.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid?
The InChIKey is COZYWZUAYOBDOS-ULJZOQRPSA-N. The full InChI is InChI=1S/C23H18N4O12S2/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/h1-11,20,25,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b3-1+,16-2-.
What are the key properties of (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?
(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 has a molecular weight of 606.55 g/mol, XLogP of 0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 11 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]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 137131488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).