chempirical

2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one

C12H14N2OCAS 18048-64-1202.26 g/mol

Open in Covalent MOL file
NNO
AmideHydrazoneLactam

Properties

Molecular formula
C12H14N2O
Molar mass
202.26 g/mol
Exact mass
202.1106 Da
Melting point
116–118 °C
logP
2.42Crippen estimate
Polar surface area
32.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
18048-64-1
SMILES
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1
InChIKey
GJBBAPXESBCGRU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3

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Names and synonyms

4 names
  • 3H-Pyrazol-3-one, 2-(3,4-dimethylphenyl)-2,4-dihydro-5-methyl-
  • 2-Pyrazolin-5-one, 3-methyl-1-(3,4-xylyl)-
  • 3-Methyl-1-(3,4-dimethylphenyl)-2-pyrazolin-5-one
  • 2-(3,4-Dimethylphenyl)-5-methyl-4H-pyrazol-3-one

Work with 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one

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-P-Tolyl-3-methyl-5-pyrazolone86-92-067 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-363 % similar 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone90-31-362 % similar Edaravone89-25-862 % similar 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid60875-16-357 % similar 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone14580-22-455 % similar 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone6402-09-154 % similar 1-(4′-Sulfophenyl)-3-methyl-5-pyrazolone89-36-154 % similar

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

Same formula

4-Benzylmorpholine-2-carbonitrile126645-52-1

Elsewhere

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