About 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one
1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 22086990) has the molecular formula C31H28F3N5O2
and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one.
Molecular Properties
| Compound Name | 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one |
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| PubChem CID | 22086990 |
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| Molecular Formula | C31H28F3N5O2 |
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| Molecular Weight | 559.59 g/mol |
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| Exact Mass | 559.22 |
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| IUPAC Name | 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one |
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| SMILES | COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1 |
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| InChI | InChI=1S/C31H28F3N5O2/c1-20-27-28(38(36-29(27)31(32,33)34)23-13-15-25(41-2)16-14-23)30(40)39(35-20)24-11-9-21(10-12-24)26-8-4-3-7-22(26)19-37-17-5-6-18-37/h3-4,7-16H,5-6,17-19H2,1-2H3 |
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| InChIKey | QEXUYNKXWDDROG-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 65.18 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.59 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one (CID 22086990) is 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c(C)nn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is QEXUYNKXWDDROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-20-27-28(38(36-29(27)31(32,33)34)23-13-15-25(41-2)16-14-23)30(40)39(35-20)24-11-9-21(10-12-24)26-8-4-3-7-22(26)19-37-17-5-6-18-37/h3-4,7-16H,5-6,17-19H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one?
1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 559.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 22086990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).