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Molecule
Rimonabant Hydrochloride
CAS: 158681-13-1 · C22H22Cl4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 158681-13-1
- Molecular Formula
- C22H22Cl4N4O
- Molecular Mass
- 500.26 g/mol
Identifiers
CAS Registry Number
158681-13-1
SMILES
Cc1c(C(O)=NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChI Key
REOYOKXLUFHOBV-UHFFFAOYSA-N
InChI
InChI=1S/C22H21Cl3N4O.ClH/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);1H
Names and Synonyms
- Rimonabant Hydrochloride Synonym
- 1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, hydrochloride (1:1) Synonym
- 1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, monohydrochloride Synonym
- SR 141716A Synonym
- Rimonabant hydrochloride Synonym
- SR 151716A Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride Synonym
- Ribafit Synonym
- Riomont Synonym
- Slimbant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.26 g/mol | CAS Common Chemistry |
| 500.2570000000001 g/mol | RDKit | |
| 500.257 g/mol | RDKit | |
| 501.253 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=REOYOKXLUFHOBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rimonabant hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 6.9352200000000055 | RDKit |
| 6.9352 | RDKit | |
| Molar Refractivity | 130.60479999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 498.05477204399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 500.26 g/mol. Edit any field — others recompute live.
