About 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3099944) has the molecular formula C31H32N4O2
and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one |
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| PubChem CID | 3099944 |
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| Molecular Formula | C31H32N4O2 |
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| Molecular Weight | 492.62 g/mol |
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| Exact Mass | 492.25 |
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| IUPAC Name | 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one |
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| SMILES | CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccc(C)cc2C)N=C1C |
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| InChI | InChI=1S/C31H32N4O2/c1-18-12-14-25(20(3)16-18)34-30(36)27(22(5)32-34)29(24-10-8-7-9-11-24)28-23(6)33-35(31(28)37)26-15-13-19(2)17-21(26)4/h7-17,27-29H,1-6H3 |
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| InChIKey | LJOKOQCZARJUNC-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 65.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 492.62 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one (CID 3099944) is 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccc(C)cc2C)N=C1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is LJOKOQCZARJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-18-12-14-25(20(3)16-18)34-30(36)27(22(5)32-34)29(24-10-8-7-9-11-24)28-23(6)33-35(31(28)37)26-15-13-19(2)17-21(26)4/h7-17,27-29H,1-6H3.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 492.62 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3099944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).