About ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741552) has the molecular formula C25H30ClN5O3
and a molecular weight of 484.00 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741552 |
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| Molecular Formula | C25H30ClN5O3 |
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| Molecular Weight | 484.00 g/mol |
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| Exact Mass | 483.20 |
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| IUPAC Name | ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(Cl)c3)c2n1 |
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| InChI | InChI=1S/C25H30ClN5O3/c1-3-34-25(32)19-14-20(30-11-8-16(9-12-30)15-33-2)22-23(17-5-4-6-17)29-31(24(22)28-19)18-7-10-27-21(26)13-18/h7,10,13-14,16-17H,3-6,8-9,11-12,15H2,1-2H3 |
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| InChIKey | LAOUOVAHAPRDNV-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 484.00 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741552) is ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(COC)CC2)c2c(C3CCC3)nn(-c3ccnc(Cl)c3)c2n1.
What is the InChIKey of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is LAOUOVAHAPRDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-3-34-25(32)19-14-20(30-11-8-16(9-12-30)15-33-2)22-23(17-5-4-6-17)29-31(24(22)28-19)18-7-10-27-21(26)13-18/h7,10,13-14,16-17H,3-6,8-9,11-12,15H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 484.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-4-pyridinyl)-3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).