About 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 177374974) has the molecular formula C31H29N5O3
and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one |
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| PubChem CID | 177374974 |
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| Molecular Formula | C31H29N5O3 |
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| Molecular Weight | 519.61 g/mol |
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| Exact Mass | 519.23 |
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| IUPAC Name | 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one |
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| SMILES | C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C1 |
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| InChI | InChI=1S/C31H29N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-6-4-5-21(15-23)20-39-26-7-8-27-24(16-26)17-34(2)31(27)38/h3-10,12-13,15-16,19,25H,1,11,14,17-18,20H2,2H3/t25-/m0/s1 |
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| InChIKey | IFVCDWBELOLOON-VWLOTQADSA-N |
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| XLogP | 4.74 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.61 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one (CID 177374974) is 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C1.
What is the InChIKey of 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is IFVCDWBELOLOON-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-6-4-5-21(15-23)20-39-26-7-8-27-24(16-26)17-34(2)31(27)38/h3-10,12-13,15-16,19,25H,1,11,14,17-18,20H2,2H3/t25-/m0/s1.
What are the key properties of 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one?
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 519.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 177374974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).