About [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone
[(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone (PubChem CID 7412142) has the molecular formula C19H17N3O6S
and a molecular weight of 415.43 g/mol. Its IUPAC name is [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone.
Molecular Properties
| Compound Name | [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone |
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| PubChem CID | 7412142 |
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| Molecular Formula | C19H17N3O6S |
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| Molecular Weight | 415.43 g/mol |
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| Exact Mass | 415.08 |
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| IUPAC Name | [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone |
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| SMILES | Cc1ccc(S(=O)(=O)N2C[C@@H](c3cccc([N+](=O)[O-])c3)C(C(=O)[C@@H]3CO3)=N2)cc1 |
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| InChI | InChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1 |
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| InChIKey | KLKDJCSOJQMCRI-IRXDYDNUSA-N |
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| XLogP | 2.02 |
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| TPSA | 122.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 415.43 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone?
The IUPAC name of [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone (CID 7412142) is [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone.
What is the SMILES notation for [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone?
The canonical SMILES for [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone is Cc1ccc(S(=O)(=O)N2C[C@@H](c3cccc([N+](=O)[O-])c3)C(C(=O)[C@@H]3CO3)=N2)cc1.
What is the InChIKey of [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone?
The InChIKey is KLKDJCSOJQMCRI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone?
[(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone has a molecular weight of 415.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-[(2S)-oxiran-2-yl]methanone is sourced from PubChem (CID 7412142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).