About [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate
[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate (PubChem CID 118158396) has the molecular formula C34H30N4O6
and a molecular weight of 590.64 g/mol. Its IUPAC name is [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate.
Molecular Properties
| Compound Name | [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate |
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| PubChem CID | 118158396 |
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| Molecular Formula | C34H30N4O6 |
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| Molecular Weight | 590.64 g/mol |
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| Exact Mass | 590.22 |
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| IUPAC Name | [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate |
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| SMILES | Cc1c(OC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccccc5)oc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)O |
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| InChI | InChI=1S/C34H30N4O6/c1-22-30(32(39)38(25-12-8-5-9-13-25)37(22)21-34(2,3)41)44-33(40)36-24-14-16-26(17-15-24)42-28-18-19-35-27-20-29(43-31(27)28)23-10-6-4-7-11-23/h4-20,41H,21H2,1-3H3,(H,36,40) |
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| InChIKey | FMKIGOYOWPITOU-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 120.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.64 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate?
The IUPAC name of [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate (CID 118158396) is [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate.
What is the SMILES notation for [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate?
The canonical SMILES for [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate is Cc1c(OC(=O)Nc2ccc(Oc3ccnc4cc(-c5ccccc5)oc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.
What is the InChIKey of [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate?
The InChIKey is FMKIGOYOWPITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O6/c1-22-30(32(39)38(25-12-8-5-9-13-25)37(22)21-34(2,3)41)44-33(40)36-24-14-16-26(17-15-24)42-28-18-19-35-27-20-29(43-31(27)28)23-10-6-4-7-11-23/h4-20,41H,21H2,1-3H3,(H,36,40).
What are the key properties of [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate?
[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate has a molecular weight of 590.64 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazol-4-yl] N-[4-(2-phenylfuro[3,2-b]pyridin-7-yl)oxyphenyl]carbamate is sourced from PubChem (CID 118158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).