chempirical

4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

C11H10N2O3CAS 60875-16-3218.21 g/mol

Open in Covalent MOL file
NNOOHO
AmideCarboxylic acidHydrazoneLactam

Properties

Molecular formula
C11H10N2O3
Molar mass
218.21 g/mol
Exact mass
218.0691 Da
Melting point
278 °C
logP
1.50Crippen estimate
Polar surface area
70.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
60875-16-3
SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
InChIKey
CUGBBQWDGCXWNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)

Weigh it out

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

Names and synonyms

9 names
  • Benzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
  • Benzoic acid, p-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
  • 4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid
  • 1-(4-Carboxyphenyl)-3-methyl-2-pyrazolinone
  • 1-(4-Carboxyphenyl)-3-methyl-2-pyrazolin-5-one
  • 1-(p-Carboxyphenyl)-3-methyl-5-pyrazolone
  • 1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone
  • 4-(3-Methyl-5-oxopyrazol-1-yl)benzoic acid
  • 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

Work with 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic 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-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-365 % similar 1-P-Tolyl-3-methyl-5-pyrazolone86-92-065 % similar Edaravone89-25-864 % similar 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone89-36-160 % similar 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one18048-64-157 % similar 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone6402-09-157 % similar 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone14580-22-453 % similar 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone90-31-353 % similar

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

Same formula

Mequindox13297-17-1

Elsewhere

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