5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid

C10H8N2O6S — CID 87355712

IUPAC5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid
SMILESO=C(O)c1[nH][nH]c(=O)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H8N2O6S/c13-9-7(8(10(14)15)11-12-9)5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,14,15)(H2,11,12,13)(H,16,17,18)
InChIKeyLCFVCQVERXZWFN-UHFFFAOYSA-N
MW284.25 g/mol
LogP0.31
Rot. Bonds3

About 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid

5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid (PubChem CID 87355712) has the molecular formula C10H8N2O6S and a molecular weight of 284.25 g/mol. Its IUPAC name is 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid
PubChem CID87355712
Molecular FormulaC10H8N2O6S
Molecular Weight284.25 g/mol
Exact Mass284.01
IUPAC Name5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid
SMILESO=C(O)c1[nH][nH]c(=O)c1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H8N2O6S/c13-9-7(8(10(14)15)11-12-9)5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,14,15)(H2,11,12,13)(H,16,17,18)
InChIKeyLCFVCQVERXZWFN-UHFFFAOYSA-N
XLogP0.31
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid (CID 87355712) is 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid is O=C(O)c1[nH][nH]c(=O)c1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid?
The InChIKey is LCFVCQVERXZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6S/c13-9-7(8(10(14)15)11-12-9)5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,14,15)(H2,11,12,13)(H,16,17,18).
What are the key properties of 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid?
5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid has a molecular weight of 284.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-(4-sulfophenyl)-1,2-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 87355712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).