About 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 137175173) has the molecular formula C19H14ClN5O4S2
and a molecular weight of 475.94 g/mol. Its IUPAC name is 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid |
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| PubChem CID | 137175173 |
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| Molecular Formula | C19H14ClN5O4S2 |
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| Molecular Weight | 475.94 g/mol |
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| Exact Mass | 475.02 |
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| IUPAC Name | 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid |
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| SMILES | Cc1[nH]n(-c2nc(-c3cccc(Cl)c3)cs2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1 |
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| InChI | InChI=1S/C19H14ClN5O4S2/c1-11-17(23-22-14-5-7-15(8-6-14)31(27,28)29)18(26)25(24-11)19-21-16(10-30-19)12-3-2-4-13(20)9-12/h2-10,24H,1H3,(H,27,28,29)/b23-22+ |
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| InChIKey | XUPWVTMUXSTIKU-GHVJWSGMSA-N |
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| XLogP | 4.91 |
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| TPSA | 129.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 475.94 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 137175173) is 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is Cc1[nH]n(-c2nc(-c3cccc(Cl)c3)cs2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is XUPWVTMUXSTIKU-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H14ClN5O4S2/c1-11-17(23-22-14-5-7-15(8-6-14)31(27,28)29)18(26)25(24-11)19-21-16(10-30-19)12-3-2-4-13(20)9-12/h2-10,24H,1H3,(H,27,28,29)/b23-22+.
What are the key properties of 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 475.94 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137175173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).