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Molecule
Ethyl 6-(4-Aminophenyl)-4,5,6,7-Tetrahydro-1-(4-Methoxyphenyl)-7-Oxo-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate
CAS: 503615-07-4 · C22H22N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503615-07-4
- Molecular Formula
- C22H22N4O4
- Molecular Mass
- 406.44 g/mol
Identifiers
CAS Registry Number
503615-07-4
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N)cc1)C2=O
InChI Key
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
Names and Synonyms
- Ethyl 6-(4-Aminophenyl)-4,5,6,7-Tetrahydro-1-(4-Methoxyphenyl)-7-Oxo-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate Synonym
- 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-, ethyl ester Synonym
- Ethyl 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylate Synonym
- 6-(4-Aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.44 g/mol | CAS Common Chemistry |
| 406.44200000000023 g/mol | RDKit | |
| 406.442 g/mol | RDKit | |
| 407.45 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NN(C2=CC=C(OC)C=C2)C=3C(=O)N(C4=CC=C(N)C=C4)CCC13 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UVAQGQOGOJLALA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6-(4-aminophenyl)-4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.68 Ų | RDKit |
| 105.99 Ų | chempirical lib | |
| LogP | 2.8427000000000007 | RDKit |
| 2.8427 | RDKit | |
| Molar Refractivity | 112.30740000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| Exact Mass | 406.164105184 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 |
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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 = 406.44 g/mol. Edit any field — others recompute live.
