About 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one
4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one (PubChem CID 137119544) has the molecular formula C24H24F3N5O4
and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one.
Molecular Properties
| Compound Name | 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one |
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| PubChem CID | 137119544 |
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| Molecular Formula | C24H24F3N5O4 |
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| Molecular Weight | 503.48 g/mol |
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| Exact Mass | 503.18 |
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| IUPAC Name | 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one |
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| SMILES | COCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3c2c(OC2CCNC2)nn3-c2ccccc2)c1 |
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| InChI | InChI=1S/C24H24F3N5O4/c1-34-14-15-7-8-19(36-24(25,26)27)16(11-15)13-31-20-21(29-23(31)33)32(17-5-3-2-4-6-17)30-22(20)35-18-9-10-28-12-18/h2-8,11,18,28H,9-10,12-14H2,1H3,(H,29,33) |
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| InChIKey | CAENJAJSEGVGRT-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 95.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.48 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The IUPAC name of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one (CID 137119544) is 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one.
What is the SMILES notation for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The canonical SMILES for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one is COCc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3c2c(OC2CCNC2)nn3-c2ccccc2)c1.
What is the InChIKey of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
The InChIKey is CAENJAJSEGVGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-34-14-15-7-8-19(36-24(25,26)27)16(11-15)13-31-20-21(29-23(31)33)32(17-5-3-2-4-6-17)30-22(20)35-18-9-10-28-12-18/h2-8,11,18,28H,9-10,12-14H2,1H3,(H,29,33).
What are the key properties of 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one?
4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one has a molecular weight of 503.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-1-phenyl-3-pyrrolidin-3-yloxy-6H-imidazo[4,5-d]pyrazol-5-one is sourced from PubChem (CID 137119544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).