About 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167265569) has the molecular formula C26H33ClN6O
and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 167265569 |
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| Molecular Formula | C26H33ClN6O |
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| Molecular Weight | 481.04 g/mol |
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| Exact Mass | 480.24 |
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| IUPAC Name | 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC(n2nc(N3CCCC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1 |
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| InChI | InChI=1S/C26H33ClN6O/c1-6-21(34)31-12-8-18(9-13-31)33-17(3)22(25(30-33)32-11-7-10-26(32,4)5)23-19-15-28-29-20(19)14-16(2)24(23)27/h6,14-15,18H,1,7-13H2,2-5H3,(H,28,29) |
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| InChIKey | FLCMXAZHJQEBBZ-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 70.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.04 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 167265569) is 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(N3CCCC3(C)C)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FLCMXAZHJQEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-6-21(34)31-12-8-18(9-13-31)33-17(3)22(25(30-33)32-11-7-10-26(32,4)5)23-19-15-28-29-20(19)14-16(2)24(23)27/h6,14-15,18H,1,7-13H2,2-5H3,(H,28,29).
What are the key properties of 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 481.04 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpyrrolidin-1-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167265569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).