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Molecule
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
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Basic Information
- CAS Registry Number
- 503614-92-4
- Molecular Formula
- C25H24N4O5
- Molecular Mass
- 460.49 g/mol
Identifiers
CAS Registry Number
503614-92-4
SMILES
COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChI Key
PPUHOTDYJQGTAE-UHFFFAOYSA-N
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)
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 Synonym
- 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]- Synonym
- 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 Synonym
- 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 Synonym
- Apixaban carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.49 g/mol | CAS Common Chemistry |
| 460.49000000000035 g/mol | RDKit | |
| 461.498 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.97 Ų | RDKit |
| 111.05 Ų | chempirical lib | |
| LogP | 3.2989000000000024 | RDKit |
| 3.2989 | RDKit | |
| Molar Refractivity | 125.10180000000004 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 5 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 460.174669868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 460.49 g/mol. Edit any field — others recompute live.
