About 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid
4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid (PubChem CID 154468002) has the molecular formula C23H22N4O4
and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid.
Molecular Properties
| Compound Name | 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid |
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| PubChem CID | 154468002 |
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| Molecular Formula | C23H22N4O4 |
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| Molecular Weight | 418.45 g/mol |
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| Exact Mass | 418.16 |
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| IUPAC Name | 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid |
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| SMILES | CC(C)n1ncc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)O)cc21 |
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| InChI | InChI=1S/C23H22N4O4/c1-14(2)27-19-12-18(21(28)29)25-20(17(19)13-24-27)16-6-4-5-15(11-16)7-8-23(31)9-10-26(3)22(23)30/h4-6,11-14,31H,9-10H2,1-3H3,(H,28,29)/t23-/m0/s1 |
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| InChIKey | ICPCWNFJTPBSRO-QHCPKHFHSA-N |
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| XLogP | 2.32 |
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| TPSA | 108.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 418.45 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid (CID 154468002) is 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid is CC(C)n1ncc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(=O)O)cc21.
What is the InChIKey of 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid?
The InChIKey is ICPCWNFJTPBSRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)27-19-12-18(21(28)29)25-20(17(19)13-24-27)16-6-4-5-15(11-16)7-8-23(31)9-10-26(3)22(23)30/h4-6,11-14,31H,9-10H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid?
4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 154468002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).