About ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279349) has the molecular formula C23H28N4O6
and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate |
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| PubChem CID | 46279349 |
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| Molecular Formula | C23H28N4O6 |
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| Molecular Weight | 456.50 g/mol |
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| Exact Mass | 456.20 |
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| IUPAC Name | ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate |
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| SMILES | CCOC(=O)CNC(=O)C1(C)Cn2nc(C(=O)OCC)cc2C(=O)N1Cc1cccc(C)c1 |
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| InChI | InChI=1S/C23H28N4O6/c1-5-32-19(28)12-24-22(31)23(4)14-27-18(11-17(25-27)21(30)33-6-2)20(29)26(23)13-16-9-7-8-15(3)10-16/h7-11H,5-6,12-14H2,1-4H3,(H,24,31) |
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| InChIKey | QDAMOAKKEZVXNP-UHFFFAOYSA-N |
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| XLogP | 1.46 |
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| TPSA | 119.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 456.50 |
| LogP ≤ 5 | 1.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279349) is ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)CNC(=O)C1(C)Cn2nc(C(=O)OCC)cc2C(=O)N1Cc1cccc(C)c1.
What is the InChIKey of ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is QDAMOAKKEZVXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-5-32-19(28)12-24-22(31)23(4)14-27-18(11-17(25-27)21(30)33-6-2)20(29)26(23)13-16-9-7-8-15(3)10-16/h7-11H,5-6,12-14H2,1-4H3,(H,24,31).
What are the key properties of ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-ethoxy-2-oxoethyl)carbamoyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).