About 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 90156881) has the molecular formula C29H27F3N6O4
and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
Molecular Properties
| Compound Name | 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea |
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| PubChem CID | 90156881 |
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| Molecular Formula | C29H27F3N6O4 |
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| Molecular Weight | 580.57 g/mol |
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| Exact Mass | 580.20 |
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| IUPAC Name | 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea |
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| SMILES | COCC(O)COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C |
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| InChI | InChI=1S/C29H27F3N6O4/c1-18-24(38(20-12-7-4-8-13-20)36-27(18)42-17-21(39)16-41-2)34-28(40)35-26-23(19-10-5-3-6-11-19)33-25-22(29(30,31)32)14-9-15-37(25)26/h3-15,21,39H,16-17H2,1-2H3,(H2,34,35,40) |
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| InChIKey | RTHWMAFIWMPYSH-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 114.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 580.57 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 90156881) is 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is COCC(O)COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C.
What is the InChIKey of 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is RTHWMAFIWMPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-18-24(38(20-12-7-4-8-13-20)36-27(18)42-17-21(39)16-41-2)34-28(40)35-26-23(19-10-5-3-6-11-19)33-25-22(29(30,31)32)14-9-15-37(25)26/h3-15,21,39H,16-17H2,1-2H3,(H2,34,35,40).
What are the key properties of 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 580.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-3-methoxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 90156881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).