About N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66556296) has the molecular formula C22H22N8O4S
and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| PubChem CID | 66556296 |
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| Molecular Formula | C22H22N8O4S |
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| Molecular Weight | 494.54 g/mol |
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| Exact Mass | 494.15 |
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| IUPAC Name | N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| SMILES | CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C=O)cn3)n2)CC1 |
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| InChI | InChI=1S/C22H22N8O4S/c1-35(33,34)28-9-5-16(6-10-28)18-11-20(30(27-18)19-4-3-15(14-31)12-24-19)26-22(32)17-13-25-29-8-2-7-23-21(17)29/h2-4,7-8,11-14,16H,5-6,9-10H2,1H3,(H,26,32) |
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| InChIKey | NPTJPWJJQYJSNN-UHFFFAOYSA-N |
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| XLogP | 1.51 |
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| TPSA | 144.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 494.54 |
| LogP ≤ 5 | 1.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66556296) is N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C=O)cn3)n2)CC1.
What is the InChIKey of N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NPTJPWJJQYJSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4S/c1-35(33,34)28-9-5-16(6-10-28)18-11-20(30(27-18)19-4-3-15(14-31)12-24-19)26-22(32)17-13-25-29-8-2-7-23-21(17)29/h2-4,7-8,11-14,16H,5-6,9-10H2,1H3,(H,26,32).
What are the key properties of N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66556296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).