chempirical

Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C11H11BrClN3O2CAS 500011-91-6332.58 g/mol

Open in Covalent MOL file
OOBrNNNCl
Aryl halideEsterHydrazoneTertiary amine

Properties

Molecular formula
C11H11BrClN3O2
Molar mass
332.58 g/mol
Exact mass
330.9723 Da
Melting point
59–60 °C
logP
2.59Crippen estimate
Polar surface area
54.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
500011-91-6
SMILES
CCOC(=O)C1CC(Br)=NN1c1ncccc1Cl
InChIKey
GUAZTUMVVYURLC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-5,8H,2,6H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-, ethyl ester

Work with Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

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 2-(3-chloro-2-pyridinyl)-5-oxo-3-pyrazolidinecarboxylate500011-88-175 % similar Ethyl α-chlorobenzeneacetate4773-33-534 % similar Ethyl α-bromobenzeneacetate2882-19-134 % similar Ethyl 2-methyl-3-pyridinecarboxylate1721-26-233 % similar Ethyl phthalimidomalonate5680-61-533 % similar Ethyl 2-pyridinecarboxylate2524-52-932 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-832 % similar Loratadine79794-75-532 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook