chempirical

Sodium 1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate

C10H7N2NaO6SCAS 52126-51-9306.22 g/mol

Open in Covalent MOL file
O−OONSOOOHNNa+
AmideCarboxylic acidHydrazoneLactamSulfonic acid

Properties

Molecular formula
C10H7N2NaO6S
Molar mass
306.22 g/mol
Exact mass
305.9923 Da
logP
-0.27Crippen estimate
Polar surface area
124.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Identifiers

CAS number
52126-51-9
SMILES
[O-]C(=O)C=1CC(=O)N(c2ccc(S(=O)(=O)O)cc2)N1.[Na+]
InChIKey
GAPXKZLRPJFAKS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18);

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt (1:1)
  • 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, monosodium salt

Work with Sodium 1-(4-sulfophenyl)-5-pyrazolone-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone118-47-867 % similar 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone89-36-160 % similar 1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone119-17-545 % similar 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone88-76-643 % similar 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid7277-87-442 % similar 1-Phenyl-3-carboxy-5-pyrazolone119-18-642 % similar Sodium m-sulfobenzoate17625-03-538 % similar Tartrazine1934-21-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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