About 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 135540920) has the molecular formula C24H22N4O3S
and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.
Molecular Properties
| Compound Name | 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide |
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| PubChem CID | 135540920 |
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| Molecular Formula | C24H22N4O3S |
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| Molecular Weight | 446.53 g/mol |
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| Exact Mass | 446.14 |
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| IUPAC Name | 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide |
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| SMILES | Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3cccc([N+](=O)[O-])c3)C2)ccc1O |
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| InChI | InChI=1S/C24H22N4O3S/c1-15-6-3-4-9-20(15)25-24(32)27-22(18-7-5-8-19(13-18)28(30)31)14-21(26-27)17-10-11-23(29)16(2)12-17/h3-13,22,29H,14H2,1-2H3,(H,25,32) |
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| InChIKey | YUUYJMDTZPPDTG-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 91.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.53 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 135540920) is 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3cccc([N+](=O)[O-])c3)C2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YUUYJMDTZPPDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-6-3-4-9-20(15)25-24(32)27-22(18-7-5-8-19(13-18)28(30)31)14-21(26-27)17-10-11-23(29)16(2)12-17/h3-13,22,29H,14H2,1-2H3,(H,25,32).
What are the key properties of 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 446.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methylphenyl)-N-(2-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 135540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).