About (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate
(2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 6283913) has the molecular formula C25H22ClN3O3
and a molecular weight of 447.92 g/mol. Its IUPAC name is (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate.
Molecular Properties
| Compound Name | (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate |
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| PubChem CID | 6283913 |
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| Molecular Formula | C25H22ClN3O3 |
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| Molecular Weight | 447.92 g/mol |
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| Exact Mass | 447.13 |
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| IUPAC Name | (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate |
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| SMILES | COc1ccccc1/C=[N+]1\N=C([O-])C(NC(=O)c2cccc(C)c2)C1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C25H22ClN3O3/c1-16-6-5-8-18(14-16)24(30)27-22-23(17-10-12-20(26)13-11-17)29(28-25(22)31)15-19-7-3-4-9-21(19)32-2/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/b29-15- |
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| InChIKey | MYVQODHDBOYLTR-FDVSRXAVSA-N |
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| XLogP | 3.32 |
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| TPSA | 76.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 447.92 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate (CID 6283913) is (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate is COc1ccccc1/C=[N+]1\N=C([O-])C(NC(=O)c2cccc(C)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is MYVQODHDBOYLTR-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-6-5-8-18(14-16)24(30)27-22-23(17-10-12-20(26)13-11-17)29(28-25(22)31)15-19-7-3-4-9-21(19)32-2/h3-15,22-23H,1-2H3,(H-,27,28,30,31)/b29-15-.
What are the key properties of (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 447.92 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-4-[(3-methylbenzoyl)amino]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 6283913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).