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Molecule
Rimonabant
CAS: 168273-06-1 · C22H21Cl3N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 168273-06-1
- Molecular Formula
- C22H21Cl3N4O
- Molecular Mass
- 463.80 g/mol
Identifiers
CAS Registry Number
168273-06-1
SMILES
Cc1c(C(O)=NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChI Key
JZCPYUJPEARBJL-UHFFFAOYSA-N
InChI
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
Names and Synonyms
- Rimonabant Common Name
- 1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl- Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide Synonym
- SR 141716 Synonym
- Rimonabant Synonym
- Acomplia Synonym
- A 281 Synonym
- N-Piperidino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide Synonym
- 1-(2,4-Dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid N-(piperidin-1-yl)amide Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide Synonym
- SR 141617 Synonym
- Zimulti Synonym
- ENP 9 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.80 g/mol | CAS Common Chemistry |
| 463.79600000000016 g/mol | RDKit | |
| 463.796 g/mol | RDKit | |
| 464.795 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN1CCCCC1)C2=NN(C3=CC=C(Cl)C=C3Cl)C(C=4C=CC(Cl)=CC4)=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | CAS Common Chemistry |
| InChI Key | InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154.7 °C | CAS Common Chemistry |
| Name | Rimonabant | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.650000000000006 Ų | RDKit |
| 53.65 Ų | RDKit | |
| LogP | 6.513420000000005 | RDKit |
| 6.5134 | RDKit | |
| Molar Refractivity | 123.3568 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 462.078094332 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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20
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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 = 463.80 g/mol. Edit any field — others recompute live.
