About 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 24758997) has the molecular formula C24H28ClN5O3S
and a molecular weight of 502.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide |
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| PubChem CID | 24758997 |
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| Molecular Formula | C24H28ClN5O3S |
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| Molecular Weight | 502.04 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide |
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| SMILES | CN(/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1 |
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| InChI | InChI=1S/C24H28ClN5O3S/c1-28(21-11-12-21)24(27-34(31,32)29-13-15-33-16-14-29)30-17-22(18-5-3-2-4-6-18)23(26-30)19-7-9-20(25)10-8-19/h2-10,21-22H,11-17H2,1H3/b27-24- |
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| InChIKey | YMERBFJLIOKRPI-PNHLSOANSA-N |
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| XLogP | 3.17 |
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| TPSA | 77.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 502.04 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 24758997) is 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CN(/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YMERBFJLIOKRPI-PNHLSOANSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-28(21-11-12-21)24(27-34(31,32)29-13-15-33-16-14-29)30-17-22(18-5-3-2-4-6-18)23(26-30)19-7-9-20(25)10-8-19/h2-10,21-22H,11-17H2,1H3/b27-24-.
What are the key properties of 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 502.04 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 24758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).