About 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one
1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one (PubChem CID 168822842) has the molecular formula C29H34F3N5O2
and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one.
Molecular Properties
| Compound Name | 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one |
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| PubChem CID | 168822842 |
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| Molecular Formula | C29H34F3N5O2 |
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| Molecular Weight | 541.62 g/mol |
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| Exact Mass | 541.27 |
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| IUPAC Name | 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one |
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| SMILES | CCCOCCCC(=O)c1ccc(Cc2nccn3c(-c4cn(CCC)nc4C(F)(F)F)cnc23)cc1CC |
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| InChI | InChI=1S/C29H34F3N5O2/c1-4-12-36-19-23(27(35-36)29(30,31)32)25-18-34-28-24(33-11-13-37(25)28)17-20-9-10-22(21(6-3)16-20)26(38)8-7-15-39-14-5-2/h9-11,13,16,18-19H,4-8,12,14-15,17H2,1-3H3 |
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| InChIKey | BUVUMGVDODNALW-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 74.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.62 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one?
The IUPAC name of 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one (CID 168822842) is 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one.
What is the SMILES notation for 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one?
The canonical SMILES for 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one is CCCOCCCC(=O)c1ccc(Cc2nccn3c(-c4cn(CCC)nc4C(F)(F)F)cnc23)cc1CC.
What is the InChIKey of 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one?
The InChIKey is BUVUMGVDODNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-4-12-36-19-23(27(35-36)29(30,31)32)25-18-34-28-24(33-11-13-37(25)28)17-20-9-10-22(21(6-3)16-20)26(38)8-7-15-39-14-5-2/h9-11,13,16,18-19H,4-8,12,14-15,17H2,1-3H3.
What are the key properties of 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one?
1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one has a molecular weight of 541.62 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one is sourced from PubChem (CID 168822842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).