About 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one (PubChem CID 18444156) has the molecular formula C28H30N2O2S
and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one |
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| PubChem CID | 18444156 |
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| Molecular Formula | C28H30N2O2S |
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| Molecular Weight | 458.63 g/mol |
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| Exact Mass | 458.20 |
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| IUPAC Name | 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one |
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| SMILES | Cc1ccccc1N1N=C(c2cccs2)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C1=O |
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| InChI | InChI=1S/C28H30N2O2S/c1-17-11-8-9-12-21(17)30-26(32)23(24(29-30)22-13-10-14-33-22)18-15-19(27(2,3)4)25(31)20(16-18)28(5,6)7/h8-16H,1-7H3 |
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| InChIKey | VVBCHHOFWLCFOQ-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 49.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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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 | 458.63 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one?
The IUPAC name of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one (CID 18444156) is 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one?
The canonical SMILES for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one is Cc1ccccc1N1N=C(c2cccs2)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C1=O.
What is the InChIKey of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one?
The InChIKey is VVBCHHOFWLCFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-17-11-8-9-12-21(17)30-26(32)23(24(29-30)22-13-10-14-33-22)18-15-19(27(2,3)4)25(31)20(16-18)28(5,6)7/h8-16H,1-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one?
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one has a molecular weight of 458.63 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one is sourced from PubChem (CID 18444156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).