chempirical

Ethyl 2-(3-chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate

C11H12ClN3O3CAS 500011-88-1269.69 g/mol

Open in Covalent MOL file
OOONHNNCl
Aryl halideEsterHydrazoneTertiary amine

Properties

Molecular formula
C11H12ClN3O3
Molar mass
269.69 g/mol
Exact mass
269.0567 Da
Melting point
132–134 °C
logP
1.75Crippen estimate
Polar surface area
75.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
500011-88-1
SMILES
CCOC(=O)C1CC(O)=NN1c1ncccc1Cl
InChIKey
GWGIBEMOOVJUPI-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)

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Names and synonyms

3 names
  • 3-Pyrazolidinecarboxylic acid, 2-(3-chloro-2-pyridinyl)-5-oxo-, ethyl ester
  • Ethyl 1-(3-chloro-2-pyridinyl)-3-pyrazolidinone-5-carboxylate
  • Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate

Work with Ethyl 2-(3-chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate

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

Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate500011-91-675 % similar Ethyl α-chlorobenzeneacetate4773-33-534 % similar (-)-Ethyl mandelate10606-72-134 % similar (±)-Ethyl mandelate4358-88-734 % similar L-Pyroglutamic acid ethyl ester7149-65-734 % similar (±)-Ethyl mandelate774-40-334 % similar Ethyl 2-methyl-3-pyridinecarboxylate1721-26-233 % similar Ethyl phthalimidomalonate5680-61-533 % similar

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

Elsewhere

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