About ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate
ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate (PubChem CID 71062589) has the molecular formula C34H35N3O5
and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate |
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| PubChem CID | 71062589 |
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| Molecular Formula | C34H35N3O5 |
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| Molecular Weight | 565.67 g/mol |
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| Exact Mass | 565.26 |
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| IUPAC Name | ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate |
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| SMILES | CCOC(=O)c1nn(-c2ccccc2)c(C)c1-c1ccc(C(=O)OC(C)(C)C)cc1C(=O)N1CCc2ccccc2C1 |
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| InChI | InChI=1S/C34H35N3O5/c1-6-41-33(40)30-29(22(2)37(35-30)26-14-8-7-9-15-26)27-17-16-24(32(39)42-34(3,4)5)20-28(27)31(38)36-19-18-23-12-10-11-13-25(23)21-36/h7-17,20H,6,18-19,21H2,1-5H3 |
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| InChIKey | SGWWMJSUCORQRG-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 90.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.67 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate (CID 71062589) is ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(C)c1-c1ccc(C(=O)OC(C)(C)C)cc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is SGWWMJSUCORQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-6-41-33(40)30-29(22(2)37(35-30)26-14-8-7-9-15-26)27-17-16-24(32(39)42-34(3,4)5)20-28(27)31(38)36-19-18-23-12-10-11-13-25(23)21-36/h7-17,20H,6,18-19,21H2,1-5H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 565.67 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 71062589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).