About ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate (PubChem CID 27276503) has the molecular formula C26H26N4O5
and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate.
Molecular Properties
| Compound Name | ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate |
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| PubChem CID | 27276503 |
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| Molecular Formula | C26H26N4O5 |
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| Molecular Weight | 474.52 g/mol |
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| Exact Mass | 474.19 |
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| IUPAC Name | ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate |
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| SMILES | CCOC(=O)[C@@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C |
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| InChI | InChI=1S/C26H26N4O5/c1-5-35-24(33)22(17(3)31)26(18(4)28-30(25(26)34)20-14-10-7-11-15-20)21-16(2)27-29(23(21)32)19-12-8-6-9-13-19/h6-15,21-22H,5H2,1-4H3/t21-,22-,26+/m1/s1 |
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| InChIKey | BETVIWZAMOLWSA-DRLORSAXSA-N |
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| XLogP | 3.20 |
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| TPSA | 108.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 474.52 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate (CID 27276503) is ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate is CCOC(=O)[C@@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
The InChIKey is BETVIWZAMOLWSA-DRLORSAXSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-5-35-24(33)22(17(3)31)26(18(4)28-30(25(26)34)20-14-10-7-11-15-20)21-16(2)27-29(23(21)32)19-12-8-6-9-13-19/h6-15,21-22H,5H2,1-4H3/t21-,22-,26+/m1/s1.
What are the key properties of ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate?
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate has a molecular weight of 474.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate is sourced from PubChem (CID 27276503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).