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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 Acid
CAS: 503614-92-4 | C25H24N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503614-92-4
Molecular Formula:
C25H24N4O5
Molecular Mass:
460.49 g/mol
Names and Synonyms:
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 Acid
1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-
4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid
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 acid
Apixaban carboxylic acid
Identifiers:
SMILES:
COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChI:
InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.49 g/mol | CAS Common Chemistry |
| 460.49000000000035 g/mol | RDKit | |
| 460.174669868 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN(C2=CC=C(OC)C=C2)C=3C(=O)N(C4=CC=C(C=C4)N5C(=O)CCCC5)CCC13 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=PPUHOTDYJQGTAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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 acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.97 Ų | RDKit |
| LogP | 3.2989000000000024 | RDKit |
| Molar Refractivity | 125.10180000000004 | RDKit |
