(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
C90H118N17O8+ — CID 159981263
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@@H]3CCC(=O)C3)cc(-c3cnn(C(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C.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)cc2[nH][n+]1C
InChIInChI=1S/2C23H30N4O2.C22H29N5O2.C22H28N4O2/c1-14-22-20(25-26(14)6)10-17(18-12-24-27(13-18)23(3,4)5)11-21(22)29-15(2)16-7-8-19(28)9-16;1-14(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;1-13(2)26-12-18(11-23-26)17-9-20-22(14(3)25(5)24-20)21(10-17)28-15(4)16-6-7-19(27)8-16/h10-13,15-16H,7-9H2,1-6H3;9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;9-13,15-16H,6-8H2,1-5H3/p+1/t15-,16+;16-,17+;14-,15+;15-,16-/m1111/s1
InChIKeyYBJFUPKWTHFOLB-AHIOCQKKSA-O
MW1566.04 g/mol
LogP17.09
Rot. Bonds19
About (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 159981263) has the molecular formula C90H118N17O8+ and a molecular weight of 1566.04 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.
Molecular Properties
| Compound Name | (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one |
|---|---|
| PubChem CID | 159981263 |
| Molecular Formula | C90H118N17O8+ |
| Molecular Weight | 1566.04 g/mol |
| Exact Mass | 1564.93 |
| IUPAC Name | (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one |
| SMILES | Cc1c2c(O[C@H](C)[C@@H]3CCC(=O)C3)cc(-c3cnn(C(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C.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)cc2[nH][n+]1C |
| InChI | InChI=1S/2C23H30N4O2.C22H29N5O2.C22H28N4O2/c1-14-22-20(25-26(14)6)10-17(18-12-24-27(13-18)23(3,4)5)11-21(22)29-15(2)16-7-8-19(28)9-16;1-14(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;1-13(2)26-12-18(11-23-26)17-9-20-22(14(3)25(5)24-20)21(10-17)28-15(4)16-6-7-19(27)8-16/h10-13,15-16H,7-9H2,1-6H3;9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;9-13,15-16H,6-8H2,1-5H3/p+1/t15-,16+;16-,17+;14-,15+;15-,16-/m1111/s1 |
| InChIKey | YBJFUPKWTHFOLB-AHIOCQKKSA-O |
| XLogP | 17.09 |
| TPSA | 262.50 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1566.04 |
| LogP ≤ 5 | 17.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 159981263) is (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is Cc1c2c(O[C@H](C)[C@@H]3CCC(=O)C3)cc(-c3cnn(C(C)C)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C)c3)cc2nn1C.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)cc2[nH][n+]1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is YBJFUPKWTHFOLB-AHIOCQKKSA-O. The full InChI is InChI=1S/2C23H30N4O2.C22H29N5O2.C22H28N4O2/c1-14-22-20(25-26(14)6)10-17(18-12-24-27(13-18)23(3,4)5)11-21(22)29-15(2)16-7-8-19(28)9-16;1-14(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;1-13(2)26-12-18(11-23-26)17-9-20-22(14(3)25(5)24-20)21(10-17)28-15(4)16-6-7-19(27)8-16/h10-13,15-16H,7-9H2,1-6H3;9-11,13-14,16-17H,6-8,12H2,1-5H3;10-12,14-15H,7-9H2,1-6H3;9-13,15-16H,6-8H2,1-5H3/p+1/t15-,16+;16-,17+;14-,15+;15-,16-/m1111/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1566.04 g/mol, XLogP of 17.09, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethyl-1H-pyrazolo[4,3-c]pyridin-2-ium-4-yl]oxy]ethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylpropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2,3-dimethyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 159981263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159981263 — identifiers, structure, computed properties (public domain)
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