About 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 134489507) has the molecular formula C18H13ClF3N5O
and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
Molecular Properties
| Compound Name | 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile |
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| PubChem CID | 134489507 |
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| Molecular Formula | C18H13ClF3N5O |
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| Molecular Weight | 407.78 g/mol |
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| Exact Mass | 407.08 |
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| IUPAC Name | 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile |
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| SMILES | Cc1ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n2c1C1CC1C#N |
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| InChI | InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-13(18(20,21)22)6-14(19)25-26)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3 |
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| InChIKey | ULUNRUNZUDWLFA-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 75.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 407.78 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 134489507) is 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1ccc2nc(Cn3nc(Cl)cc3C(F)(F)F)cc(=O)n2c1C1CC1C#N.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is ULUNRUNZUDWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-13(18(20,21)22)6-14(19)25-26)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3.
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 407.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134489507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).