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

C25H18N4O12S2 — CID 5486755

IUPAC(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-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\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)/b3-1+,4-2+,19-5-
InChIKeyQKWLWTCFYLNAHC-QDYAEATFSA-N
MW630.57 g/mol
LogP1.34
Rot. Bonds9

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

(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (PubChem CID 5486755) has the molecular formula C25H18N4O12S2 and a molecular weight of 630.57 g/mol. Its IUPAC name is (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
PubChem CID5486755
Molecular FormulaC25H18N4O12S2
Molecular Weight630.57 g/mol
Exact Mass630.04
IUPAC Name(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-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\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)/b3-1+,4-2+,19-5-
InChIKeyQKWLWTCFYLNAHC-QDYAEATFSA-N
XLogP1.34
TPSA253.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 51.34
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': 'polyene', '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-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid (CID 5486755) is (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-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\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
The InChIKey is QKWLWTCFYLNAHC-QDYAEATFSA-N. The full InChI is InChI=1S/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)/b3-1+,4-2+,19-5-.
What are the key properties of (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid?
(4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid has a molecular weight of 630.57 g/mol, XLogP of 1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E,4E)-5-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 5486755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).