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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
Names and Synonyms:
Rimonabant Hydrochloride
1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, hydrochloride (1:1)
1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-, monohydrochloride
SR 141716A
Rimonabant hydrochloride
SR 151716A
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride
Ribafit
Riomont
Slimbant
Identifiers:
SMILES:
Cc1c(C(O)=NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
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
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
140
120
100
80
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40
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 | 500.26 g/mol | CAS Common Chemistry |
| 500.2570000000001 g/mol | RDKit | |
| 498.05477204399995 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.650000000000006 Ų | RDKit |
| LogP | 6.9352200000000055 | RDKit |
| Molar Refractivity | 130.60479999999998 | RDKit |
