Ethyl 6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo(3,4-c)pyridine-3-carboxylate

C22H22N4O4CAS 503615-07-4406.44 g/mol

Open in Covalent MOL file
OONNONNH2O
AmideEsterEtherLactamPrimary amine

Properties

Molecular formula
C22H22N4O4
Molar mass
406.44 g/mol
Exact mass
406.1641 Da
logP
2.84Crippen estimate
Polar surface area
99.7 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
503615-07-4
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N)cc1)C2=O
InChIKey
UVAQGQOGOJLALA-UHFFFAOYSA-N
InChI
InChI=1S/C22H22N4O4/c1-3-30-22(28)19-18-12-13-25(15-6-4-14(23)5-7-15)21(27)20(18)26(24-19)16-8-10-17(29-2)11-9-16/h4-11H,3,12-13,23H2,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.32 (d, J = 7.7 Hz, 2H), 7.23 (d, J = 7.7 Hz, 2H), 6.93 (d, J = 7.7 Hz, 2H), 6.54 (d, J = 7.7 Hz, 2H), 4.37 (q, J = 7.0 Hz, 2H), 4.04 (t, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.60 (br s, 2H), 3.14 (t, J = 7.0 Hz, 2H), 1.38 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 164.8, 157.0, 142.2, 139.9, 133.6, 133.0, 128.1, 121.5, 121.1, 120.7, 115.2, 115.1, 60.7, 56.0, 45.6, 23.8, 13.6.
[M + H]+
[M + H]+ Calcd for C22H23N4O4 407.1714
[M + Na]+
[M + Na]+ Calcd for C22H22N4NaO4 429.1533
[M − H]−
[M − H]− Calcd for C22H21N4O4 405.1568
Elemental analysis
Anal. Calcd for C22H22N4O4: C, 65.01; H, 5.46; N, 13.78.

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Names and synonyms

3 names
  • Ethyl 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-1H-pyrazolo[3,4-C]pyridine-3-carboxylate
  • 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-, ethyl ester
  • 6-(4-Aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester

Work with Ethyl 6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo(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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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