About 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355149) has the molecular formula C29H30N6O2
and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile |
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| PubChem CID | 135355149 |
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| Molecular Formula | C29H30N6O2 |
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| Molecular Weight | 494.60 g/mol |
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| Exact Mass | 494.24 |
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| IUPAC Name | 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile |
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| SMILES | CN(C)CCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cn1 |
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| InChI | InChI=1S/C29H30N6O2/c1-33(2)12-5-13-37-28-11-10-21(16-31-28)24-14-29(36)34(3)19-26(24)22-17-32-35(18-22)27-7-4-6-23(20-8-9-20)25(27)15-30/h4,6-7,10-11,14,16-20H,5,8-9,12-13H2,1-3H3 |
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| InChIKey | LQSVJLWKMOSGOU-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 88.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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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 | 494.60 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355149) is 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CN(C)CCCOc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cn1.
What is the InChIKey of 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is LQSVJLWKMOSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-33(2)12-5-13-37-28-11-10-21(16-31-28)24-14-29(36)34(3)19-26(24)22-17-32-35(18-22)27-7-4-6-23(20-8-9-20)25(27)15-30/h4,6-7,10-11,14,16-20H,5,8-9,12-13H2,1-3H3.
What are the key properties of 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[4-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).