chempirical

6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid

C14H12N2O7S2CAS 7277-87-4384.38 g/mol

Open in Covalent MOL file
NNSOOOHSOOHOO
AmideHydrazoneLactamSulfonic acid

Properties

Molecular formula
C14H12N2O7S2
Molar mass
384.38 g/mol
Exact mass
384.0086 Da
logP
1.45Crippen estimate
Polar surface area
141.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7277-87-4
SMILES
CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1
InChIKey
FDUGPNDWCQRTAP-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)

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Names and synonyms

2 names
  • 1,3-Naphthalenedisulfonic acid, 6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
  • 1,3-Naphthalenedisulfonic acid, 6-(3-methyl-5-oxo-2-pyrazolin-1-yl)-

Work with 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid

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-methyl-5-pyrazolone89-36-167 % similar 1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone119-17-565 % similar 1-(2′-Chloro-5′-sulfophenyl)-3-methyl-5-pyrazolone88-76-656 % similar 1-(2′,5′-Dichloro-4′-sulfophenyl)-3-methyl-5-pyrazolone84-57-154 % similar 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one18048-64-149 % similar 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone90-31-349 % similar 3-Methyl-1-(3-sulfamidophenyl)-5-pyrazolone89-29-248 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-346 % similar

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

Elsewhere

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