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Molecule
Ethyl 4,5,6,7-Tetrahydro-1-(4-Methoxyphenyl)-6-(4-Nitrophenyl)-7-Oxo-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate
CAS: 536759-91-8 · C22H20N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 536759-91-8
- Molecular Formula
- C22H20N4O6
- Molecular Mass
- 436.42 g/mol
Identifiers
CAS Registry Number
536759-91-8
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O
InChI Key
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
Names and Synonyms
- Ethyl 4,5,6,7-Tetrahydro-1-(4-Methoxyphenyl)-6-(4-Nitrophenyl)-7-Oxo-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate Synonym
- 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester Synonym
- Ethyl 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.42 g/mol | CAS Common Chemistry |
| 436.42400000000026 g/mol | RDKit | |
| 436.424 g/mol | RDKit | |
| 437.432 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NN(C2=CC=C(OC)C=C2)C=3C(=O)N(C4=CC=C(C=C4)N(=O)=O)CCC13 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RQNAOIQEGPVYTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 116.79999999999998 Ų | RDKit |
| 116.8 Ų | RDKit | |
| 118.27 Ų | chempirical lib | |
| LogP | 3.168700000000002 | RDKit |
| 3.1687 | RDKit | |
| Molar Refractivity | 114.54940000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| Exact Mass | 436.13828435999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 436.42 g/mol. Edit any field — others recompute live.
