chempirical

3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one

C10H9ClN2OCAS 90-31-3208.64 g/mol

Open in Covalent MOL file
NNClO
AmideAryl halideHydrazoneLactam

Properties

Molecular formula
C10H9ClN2O
Molar mass
208.64 g/mol
Exact mass
208.0403 Da
Melting point
127–127.5 °C
logP
2.45Crippen estimate
Polar surface area
32.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Environmental Hazard (GHS09)

Aggregated from 2,117 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
90-31-3
SMILES
CC1=NN(c2cccc(Cl)c2)C(=O)C1
InChIKey
RIOMUJXIGYZENC-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3

Weigh it out

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

Names and synonyms

12 names
  • 1-(3-Chlorophenyl)-3-methyl-5-pyrazolone
  • 3H-Pyrazol-3-one, 2-(3-chlorophenyl)-2,4-dihydro-5-methyl-
  • 2-Pyrazolin-5-one, 1-(m-chlorophenyl)-3-methyl-
  • 2-(3-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
  • 1-(m-Chlorophenyl)-3-methyl-5-pyrazolone
  • 3-Methyl-1-(3′-chlorophenyl)-2-pyrazolin-5-one
  • 1-(3′-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
  • NSC 166399
  • 1-(3-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
  • 1-(3-Chlorophenyl)-3-methyl-4,5-dihydropyrazole-5-one
  • 1-(3-Chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
  • 2-(3-Chlorophenyl)-5-methyl-4H-pyrazol-3-one

Work with 3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-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

Mci-18689-25-870 % similar 1-(3′-Sulfophenyl)-3-methyl-5-pyrazolone119-17-567 % similar M-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-YL)benzenesulfonamide89-29-263 % similar 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one18048-64-162 % similar 1-p-Tolyl-3-methyl-5-pyrazolone86-92-059 % similar 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid89-36-154 % similar 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid60875-16-353 % similar 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone6402-09-151 % similar

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

Same formula

1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-3 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone14580-22-4 2-Chloromethyl-5-(4-methylphenyl)-1,3,4-oxadiazole287197-95-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook