About 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5290422) has the molecular formula C28H19Cl3N4O3
and a molecular weight of 565.84 g/mol. Its IUPAC name is 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid |
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| PubChem CID | 5290422 |
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| Molecular Formula | C28H19Cl3N4O3 |
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| Molecular Weight | 565.84 g/mol |
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| Exact Mass | 564.05 |
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| IUPAC Name | 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid |
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| SMILES | CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 |
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| InChI | InChI=1S/C28H19Cl3N4O3/c1-16-22(27(36)35(32-16)21-9-10-24(30)23(13-21)28(37)38)11-19-15-34(14-18-7-8-20(29)12-25(18)31)33-26(19)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,37,38)/b22-11+ |
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| InChIKey | ZGPUBBVIXNMZPO-SSDVNMTOSA-N |
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| XLogP | 7.06 |
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| TPSA | 87.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.84 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5290422) is 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is ZGPUBBVIXNMZPO-SSDVNMTOSA-N. The full InChI is InChI=1S/C28H19Cl3N4O3/c1-16-22(27(36)35(32-16)21-9-10-24(30)23(13-21)28(37)38)11-19-15-34(14-18-7-8-20(29)12-25(18)31)33-26(19)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,37,38)/b22-11+.
What are the key properties of 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 565.84 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5290422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).