chempirical

1-Phenyl-3-carbethoxy-5-pyrazolone

C12H12N2O3CAS 89-33-8232.24 g/mol

Open in Covalent MOL file
OONNO
AmideEsterHydrazoneLactam

Properties

Molecular formula
C12H12N2O3
Molar mass
232.24 g/mol
Exact mass
232.0848 Da
Melting point
181.5–182.5 °C
logP
1.34Crippen estimate
Polar surface area
59.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
89-33-8
SMILES
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
InChIKey
WBFXQKNQVZMOSQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Weigh it out

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

Names and synonyms

14 names · show all
  • 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester
  • 2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl-, ethyl ester
  • Ethyl-1-phenyl-5-pyrazolone-3-carboxylate
  • 1-Phenyl-3-ethoxycarbonyle-5-pyrazolone
  • Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate
  • 1-Phenyl-3-carbethoxypyrazolone
  • 3-Carbethoxy-1-phenyl-5-pyrazolone
  • Ethyl 4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylate
  • 3-(Ethoxycarbonyl)-1-phenyl-5-pyrazolone
  • NSC 49150
  • NSC 57876
  • Ethyl 1-phenyl-2-pyrazolin-5-one-3-carboxylate
  • 3-Carboxyethyl-1-phenylpyrazolone
  • 2,4-Dihydro-2-phenyl-5-ethoxycarbonyl-3H-pyrazol-3-one

Work with 1-Phenyl-3-carbethoxy-5-pyrazolone

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-Phenyl-3-carboxy-5-pyrazolone119-18-657 % similar Mci-18689-25-853 % similar Ethyl benzoylformate1603-79-849 % similar 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one321-07-347 % similar Isoxadifen-ethyl163520-33-046 % similar Ethyl N,N-diphenylcarbamate603-52-145 % similar (Carbethoxyethylidene)triphenylphosphorane5717-37-345 % similar Ethyl methyl(phenyl)carbamate2621-79-643 % similar

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

Same formula

N-(Hydroxymethylidene)tryptophan16108-03-5 Nalidixic acid389-08-2 Phenobarbital50-06-6 2-Amino-3-(1,2-dihydro-2-oxoquinoline-4-yl)propanoic acid5162-90-3 1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione7391-66-4 Dazoxiben78218-09-4

Elsewhere

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