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

C₂₂H₂₀N₄O₆CAS 536759-91-8436.42 g/mol

Open in Covalent MOL file

Amide Ester Ether Lactam Nitro

Properties

Molecular formula: C₂₂H₂₀N₄O₆
Molar mass: 436.42 g/mol
Exact mass: 436.1383 Da
logP: 3.17Crippen estimate
Polar surface area: 116.8 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 6

Hazards

Warning

H400 Very toxic to aquatic life99% of notifiers
H410 Very toxic to aquatic life with long lasting effects99% of notifiers

Aggregated from 105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

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

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.24 (d, J = 7.7 Hz, 2H), 7.74 (d, J = 7.7 Hz, 2H), 7.32 (d, J = 7.7 Hz, 2H), 6.93 (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), 3.14 (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, 144.1, 143.6, 139.9, 133.6, 133.0, 123.3, 121.5, 121.2, 120.7, 115.1, 60.7, 56.0, 45.6, 23.8, 13.6.

[M + H]+

[M + H]+ Calcd for C22H21N4O6 437.1456

[M + Na]+

[M + Na]+ Calcd for C22H20N4NaO6 459.1275

[M − H]−

[M − H]− Calcd for C22H19N4O6 435.1310

Elemental analysis

Anal. Calcd for C22H20N4O6: C, 60.55; H, 4.62; N, 12.84.

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

Names and synonyms

2 names

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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