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

C23H18N4O12S2 — CID 59800122

IUPAC4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1CC=Cc1c(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/h1-2,4-11,17,24H,3H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKeyZZBJXBHURYRWFS-UHFFFAOYSA-N
MW606.55 g/mol
LogP0.86
Rot. Bonds9

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

4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 59800122) has the molecular formula C23H18N4O12S2 and a molecular weight of 606.55 g/mol. Its IUPAC name is 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID59800122
Molecular FormulaC23H18N4O12S2
Molecular Weight606.55 g/mol
Exact Mass606.04
IUPAC Name4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1CC=Cc1c(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/h1-2,4-11,17,24H,3H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)
InChIKeyZZBJXBHURYRWFS-UHFFFAOYSA-N
XLogP0.86
TPSA253.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.55
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 59800122) is 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is ZZBJXBHURYRWFS-UHFFFAOYSA-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/h1-2,4-11,17,24H,3H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39).
What are the key properties of 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 606.55 g/mol, XLogP of 0.86, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 59800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).