About (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 155330582) has the molecular formula C23H18ClF3N4O2S
and a molecular weight of 506.94 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
Molecular Properties
| Compound Name | (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide |
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| PubChem CID | 155330582 |
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| Molecular Formula | C23H18ClF3N4O2S |
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| Molecular Weight | 506.94 g/mol |
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| Exact Mass | 506.08 |
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| IUPAC Name | (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide |
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| SMILES | N/C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
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| InChI | InChI=1S/C23H18ClF3N4O2S/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(28)30-34(32,33)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H2,28,30)/t20-/m1/s1 |
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| InChIKey | CZKWZCULSCGYSV-HXUWFJFHSA-N |
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| XLogP | 4.87 |
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| TPSA | 88.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.94 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 155330582) is (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is N/C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CZKWZCULSCGYSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(28)30-34(32,33)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H2,28,30)/t20-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 506.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 155330582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).