5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one
C83H97N27O9S — CID 159310631
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one
SMILESCc1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)s1.Cn1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)c1.O=c1[nH][nH]c2cc(NC3COCC(Nc4ccccn4)C3)ccc12.O=c1[nH][nH]c2ccc(C3CCCC(Nc4nccnn4)C3)cc12.O=c1[nH][nH]c2ccc(C3COCC(Nc4cc(C5CC5)[nH]n4)C3)cc12
InChIInChI=1S/C18H21N5O2.C17H19N5O2.C16H20N6O2.C16H18N6O.C16H19N5O2S/c24-18-14-6-11(3-4-15(14)20-23-18)12-5-13(9-25-8-12)19-17-7-16(21-22-17)10-1-2-10;23-17-14-5-4-11(8-15(14)21-22-17)19-12-7-13(10-24-9-12)20-16-3-1-2-6-18-16;1-22-6-15(17-9-22)19-12-4-11(7-24-8-12)18-10-2-3-13-14(5-10)20-21-16(13)23;23-15-13-9-11(4-5-14(13)20-21-15)10-2-1-3-12(8-10)19-16-17-6-7-18-22-16;1-9-6-17-16(24-9)19-12-4-11(7-23-8-12)18-10-2-3-13-14(5-10)20-21-15(13)22/h3-4,6-7,10,12-13H,1-2,5,8-9H2,(H2,19,21,22)(H2,20,23,24);1-6,8,12-13,19H,7,9-10H2,(H,18,20)(H2,21,22,23);2-3,5-6,9,11-12,18-19H,4,7-8H2,1H3,(H2,20,21,23);4-7,9-10,12H,1-3,8H2,(H,17,19,22)(H2,20,21,23);2-3,5-6,11-12,18H,4,7-8H2,1H3,(H,17,19)(H2,20,21,22)
InChIKeyLCMLVNSRIBMIOR-UHFFFAOYSA-N
MW1648.94 g/mol
LogP10.13
Rot. Bonds19
About 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one
5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one (PubChem CID 159310631) has the molecular formula C83H97N27O9S and a molecular weight of 1648.94 g/mol. Its IUPAC name is 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one.
Molecular Properties
| Compound Name | 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one |
|---|---|
| PubChem CID | 159310631 |
| Molecular Formula | C83H97N27O9S |
| Molecular Weight | 1648.94 g/mol |
| Exact Mass | 1647.77 |
| IUPAC Name | 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one |
| SMILES | Cc1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)s1.Cn1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)c1.O=c1[nH][nH]c2cc(NC3COCC(Nc4ccccn4)C3)ccc12.O=c1[nH][nH]c2ccc(C3CCCC(Nc4nccnn4)C3)cc12.O=c1[nH][nH]c2ccc(C3COCC(Nc4cc(C5CC5)[nH]n4)C3)cc12 |
| InChI | InChI=1S/C18H21N5O2.C17H19N5O2.C16H20N6O2.C16H18N6O.C16H19N5O2S/c24-18-14-6-11(3-4-15(14)20-23-18)12-5-13(9-25-8-12)19-17-7-16(21-22-17)10-1-2-10;23-17-14-5-4-11(8-15(14)21-22-17)19-12-7-13(10-24-9-12)20-16-3-1-2-6-18-16;1-22-6-15(17-9-22)19-12-4-11(7-24-8-12)18-10-2-3-13-14(5-10)20-21-16(13)23;23-15-13-9-11(4-5-14(13)20-21-15)10-2-1-3-12(8-10)19-16-17-6-7-18-22-16;1-9-6-17-16(24-9)19-12-4-11(7-23-8-12)18-10-2-3-13-14(5-10)20-21-15(13)22/h3-4,6-7,10,12-13H,1-2,5,8-9H2,(H2,19,21,22)(H2,20,23,24);1-6,8,12-13,19H,7,9-10H2,(H,18,20)(H2,21,22,23);2-3,5-6,9,11-12,18-19H,4,7-8H2,1H3,(H2,20,21,23);4-7,9-10,12H,1-3,8H2,(H,17,19,22)(H2,20,21,23);2-3,5-6,11-12,18H,4,7-8H2,1H3,(H,17,19)(H2,20,21,22) |
| InChIKey | LCMLVNSRIBMIOR-UHFFFAOYSA-N |
| XLogP | 10.13 |
| TPSA | 487.36 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 120 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1648.94 |
| LogP ≤ 5 | 10.13 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one (CID 159310631) is 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one is Cc1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)s1.Cn1cnc(NC2COCC(Nc3ccc4c(=O)[nH][nH]c4c3)C2)c1.O=c1[nH][nH]c2cc(NC3COCC(Nc4ccccn4)C3)ccc12.O=c1[nH][nH]c2ccc(C3CCCC(Nc4nccnn4)C3)cc12.O=c1[nH][nH]c2ccc(C3COCC(Nc4cc(C5CC5)[nH]n4)C3)cc12.
What is the InChIKey of 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one?
The InChIKey is LCMLVNSRIBMIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C17H19N5O2.C16H20N6O2.C16H18N6O.C16H19N5O2S/c24-18-14-6-11(3-4-15(14)20-23-18)12-5-13(9-25-8-12)19-17-7-16(21-22-17)10-1-2-10;23-17-14-5-4-11(8-15(14)21-22-17)19-12-7-13(10-24-9-12)20-16-3-1-2-6-18-16;1-22-6-15(17-9-22)19-12-4-11(7-24-8-12)18-10-2-3-13-14(5-10)20-21-16(13)23;23-15-13-9-11(4-5-14(13)20-21-15)10-2-1-3-12(8-10)19-16-17-6-7-18-22-16;1-9-6-17-16(24-9)19-12-4-11(7-23-8-12)18-10-2-3-13-14(5-10)20-21-15(13)22/h3-4,6-7,10,12-13H,1-2,5,8-9H2,(H2,19,21,22)(H2,20,23,24);1-6,8,12-13,19H,7,9-10H2,(H,18,20)(H2,21,22,23);2-3,5-6,9,11-12,18-19H,4,7-8H2,1H3,(H2,20,21,23);4-7,9-10,12H,1-3,8H2,(H,17,19,22)(H2,20,21,23);2-3,5-6,11-12,18H,4,7-8H2,1H3,(H,17,19)(H2,20,21,22).
What are the key properties of 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one?
5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one has a molecular weight of 1648.94 g/mol, XLogP of 10.13, 19 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]oxan-3-yl]-1,2-dihydroindazol-3-one;6-[[5-[(1-methylimidazol-4-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-[(5-methyl-1,3-thiazol-2-yl)amino]oxan-3-yl]amino]-1,2-dihydroindazol-3-one;6-[[5-(pyridin-2-ylamino)oxan-3-yl]amino]-1,2-dihydroindazol-3-one;5-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 159310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159310631 — identifiers, structure, computed properties (public domain)
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