(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one
C66H85N13O7 — CID 158878494
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CC(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)nc(-c3cnn(C(C)(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)O3)cc(-c3cnn(C(C)C)c3)cc2nn1C
InChIInChI=1S/C23H30N4O2.C22H29N5O2.C21H26N4O3/c1-14(2)12-27-13-19(11-24-27)18-9-21-23(15(3)26(5)25-21)22(10-18)29-16(4)17-6-7-20(28)8-17;1-13-20-19(25-26(13)6)10-18(16-11-23-27(12-16)22(3,4)5)24-21(20)29-14(2)15-7-8-17(28)9-15;1-12(2)25-11-16(10-22-25)15-8-17-21(13(3)24(5)23-17)19(9-15)27-14(4)18-6-7-20(26)28-18/h9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;8-12,14,18H,6-7H2,1-5H3/t16-,17+;14-,15+;14-,18-/m111/s1
InChIKeyJCSXTOGQEOVWLQ-UPLBWQGOSA-N
MW1172.49 g/mol
LogP12.37
Rot. Bonds15
About (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one
(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one (PubChem CID 158878494) has the molecular formula C66H85N13O7 and a molecular weight of 1172.49 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one.
Molecular Properties
| Compound Name | (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one |
|---|---|
| PubChem CID | 158878494 |
| Molecular Formula | C66H85N13O7 |
| Molecular Weight | 1172.49 g/mol |
| Exact Mass | 1171.67 |
| IUPAC Name | (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one |
| SMILES | Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CC(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)nc(-c3cnn(C(C)(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)O3)cc(-c3cnn(C(C)C)c3)cc2nn1C |
| InChI | InChI=1S/C23H30N4O2.C22H29N5O2.C21H26N4O3/c1-14(2)12-27-13-19(11-24-27)18-9-21-23(15(3)26(5)25-21)22(10-18)29-16(4)17-6-7-20(28)8-17;1-13-20-19(25-26(13)6)10-18(16-11-23-27(12-16)22(3,4)5)24-21(20)29-14(2)15-7-8-17(28)9-15;1-12(2)25-11-16(10-22-25)15-8-17-21(13(3)24(5)23-17)19(9-15)27-14(4)18-6-7-20(26)28-18/h9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;8-12,14,18H,6-7H2,1-5H3/t16-,17+;14-,15+;14-,18-/m111/s1 |
| InChIKey | JCSXTOGQEOVWLQ-UPLBWQGOSA-N |
| XLogP | 12.37 |
| TPSA | 207.94 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 86 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1172.49 |
| LogP ≤ 5 | 12.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one (CID 158878494) is (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one is Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CC(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)nc(-c3cnn(C(C)(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)O3)cc(-c3cnn(C(C)C)c3)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one?
The InChIKey is JCSXTOGQEOVWLQ-UPLBWQGOSA-N. The full InChI is InChI=1S/C23H30N4O2.C22H29N5O2.C21H26N4O3/c1-14(2)12-27-13-19(11-24-27)18-9-21-23(15(3)26(5)25-21)22(10-18)29-16(4)17-6-7-20(28)8-17;1-13-20-19(25-26(13)6)10-18(16-11-23-27(12-16)22(3,4)5)24-21(20)29-14(2)15-7-8-17(28)9-15;1-12(2)25-11-16(10-22-25)15-8-17-21(13(3)24(5)23-17)19(9-15)27-14(4)18-6-7-20(26)28-18/h9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;8-12,14,18H,6-7H2,1-5H3/t16-,17+;14-,15+;14-,18-/m111/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one?
(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one has a molecular weight of 1172.49 g/mol, XLogP of 12.37, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(5R)-5-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]oxolan-2-one is sourced from PubChem (CID 158878494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158878494 — identifiers, structure, computed properties (public domain)
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