chempirical

Ethyl 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-C]pyridine-3-carboxylate

C22H20N4O6CAS 536759-91-8436.42 g/mol

Open in Covalent MOL file
OONNONN+OO−O
AmideEsterEtherLactamNitro

Properties

Molecular formula
C22H20N4O6
Molar mass
436.42 g/mol
Exact mass
436.1383 Da
logP
3.17Crippen estimate
Polar surface area
116.8 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
6

Identifiers

CAS number
536759-91-8
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey
RQNAOIQEGPVYTC-UHFFFAOYSA-N
InChI
InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3

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Names and synonyms

1 names
  • 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester

Work with Ethyl 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-C]pyridine-3-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 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-1H-pyrazolo[3,4-C]pyridine-3-carboxylate503615-07-476 % similar Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-C]pyridine-3-carboxylate503614-91-372 % similar 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-C]pyridine-3-carboxylic acid503614-92-453 % similar Apixaban503612-47-352 % similar 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-243 % similar Ethyl 4-nitrobenzoate99-77-441 % similar Ethyl 4-methoxybenzoate94-30-435 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-135 % similar

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

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