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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
Names and Synonyms:
Rimonabant
1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide
SR 141716
Rimonabant
Acomplia
A 281
N-Piperidino-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
1-(2,4-Dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid N-(piperidin-1-yl)amide
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
SR 141617
Zimulti
ENP 9
Identifiers:
SMILES:
Cc1c(C(O)=NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
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)
Key Properties
Melting Point
154.7 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 463.80 g/mol | CAS Common Chemistry |
| 463.79600000000016 g/mol | RDKit | |
| 462.078094332 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.650000000000006 Ų | RDKit |
| LogP | 6.513420000000005 | RDKit |
| Molar Refractivity | 123.3568 | RDKit |
