About 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one
4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one (PubChem CID 43835440) has the molecular formula C31H28N6O3
and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one |
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| PubChem CID | 43835440 |
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| Molecular Formula | C31H28N6O3 |
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| Molecular Weight | 532.60 g/mol |
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| Exact Mass | 532.22 |
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| IUPAC Name | 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one |
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| SMILES | CCC1=NN(c2ccccc2)C(=O)C1C1(C2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C |
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| InChI | InChI=1S/C31H28N6O3/c1-4-25-27(29(39)36(34-25)23-16-10-6-11-17-23)31(21(3)33-37(30(31)40)24-18-12-7-13-19-24)26-20(2)32-35(28(26)38)22-14-8-5-9-15-22/h5-19,26-27H,4H2,1-3H3 |
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| InChIKey | SBEUYIHTWADGOD-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 98.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.60 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one?
The IUPAC name of 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one (CID 43835440) is 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one is CCC1=NN(c2ccccc2)C(=O)C1C1(C2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one?
The InChIKey is SBEUYIHTWADGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-4-25-27(29(39)36(34-25)23-16-10-6-11-17-23)31(21(3)33-37(30(31)40)24-18-12-7-13-19-24)26-20(2)32-35(28(26)38)22-14-8-5-9-15-22/h5-19,26-27H,4H2,1-3H3.
What are the key properties of 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one?
4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one has a molecular weight of 532.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one is sourced from PubChem (CID 43835440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).