About 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one
1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 3473732) has the molecular formula C34H29N3O2
and a molecular weight of 511.63 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one |
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| PubChem CID | 3473732 |
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| Molecular Formula | C34H29N3O2 |
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| Molecular Weight | 511.63 g/mol |
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| Exact Mass | 511.23 |
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| IUPAC Name | 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one |
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| SMILES | Cc1ccc(C2C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1 |
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| InChI | InChI=1S/C34H29N3O2/c1-23-18-20-25(21-19-23)31-28-16-10-11-17-30(28)39-33(26-12-6-4-7-13-26)29(31)22-35-32-24(2)36(3)37(34(32)38)27-14-8-5-9-15-27/h4-22,31H,1-3H3/b35-22+ |
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| InChIKey | MNXDKWXDLTUETH-FADJLKOXSA-N |
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| XLogP | 7.13 |
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| TPSA | 48.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.63 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one (CID 3473732) is 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one is Cc1ccc(C2C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is MNXDKWXDLTUETH-FADJLKOXSA-N. The full InChI is InChI=1S/C34H29N3O2/c1-23-18-20-25(21-19-23)31-28-16-10-11-17-30(28)39-33(26-12-6-4-7-13-26)29(31)22-35-32-24(2)36(3)37(34(32)38)27-14-8-5-9-15-27/h4-22,31H,1-3H3/b35-22+.
What are the key properties of 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 511.63 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 3473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).