About 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid
3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 136634422) has the molecular formula C24H19ClN4O4
and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid |
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| PubChem CID | 136634422 |
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| Molecular Formula | C24H19ClN4O4 |
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| Molecular Weight | 462.89 g/mol |
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| Exact Mass | 462.11 |
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| IUPAC Name | 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid |
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| SMILES | Cc1ccc(C2(Cl)N=NC(=O)C2=NNc2cccc(-c3cccc(C(=O)O)c3)c2O)cc1C |
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| InChI | InChI=1S/C24H19ClN4O4/c1-13-9-10-17(11-14(13)2)24(25)21(22(31)28-29-24)27-26-19-8-4-7-18(20(19)30)15-5-3-6-16(12-15)23(32)33/h3-12,26,30H,1-2H3,(H,32,33) |
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| InChIKey | XGXISQTUYYKZEJ-UHFFFAOYSA-N |
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| XLogP | 5.23 |
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| TPSA | 123.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.89 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid (CID 136634422) is 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(C2(Cl)N=NC(=O)C2=NNc2cccc(-c3cccc(C(=O)O)c3)c2O)cc1C.
What is the InChIKey of 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is XGXISQTUYYKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-13-9-10-17(11-14(13)2)24(25)21(22(31)28-29-24)27-26-19-8-4-7-18(20(19)30)15-5-3-6-16(12-15)23(32)33/h3-12,26,30H,1-2H3,(H,32,33).
What are the key properties of 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 462.89 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).