About [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
[(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 92566601) has the molecular formula C21H23ClF2N6O
and a molecular weight of 448.91 g/mol. Its IUPAC name is [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone |
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| PubChem CID | 92566601 |
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| Molecular Formula | C21H23ClF2N6O |
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| Molecular Weight | 448.91 g/mol |
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| Exact Mass | 448.16 |
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| IUPAC Name | [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone |
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| SMILES | Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)n1 |
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| InChI | InChI=1S/C21H23ClF2N6O/c1-28-11-14(22)18(27-28)16-5-3-2-4-8-29(16)21(31)13-10-25-30-17(19(23)24)9-15(12-6-7-12)26-20(13)30/h9-12,16,19H,2-8H2,1H3/t16-/m0/s1 |
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| InChIKey | JCKPCMDNQHCOHM-INIZCTEOSA-N |
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| XLogP | 4.69 |
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| TPSA | 68.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 448.91 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 92566601) is [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)n1.
What is the InChIKey of [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is JCKPCMDNQHCOHM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c1-28-11-14(22)18(27-28)16-5-3-2-4-8-29(16)21(31)13-10-25-30-17(19(23)24)9-15(12-6-7-12)26-20(13)30/h9-12,16,19H,2-8H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 448.91 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 92566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).