1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
C84H92F7N25O5 — CID 159075453
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)nc3)nn2C2CCOC2)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1
InChIInChI=1S/C22H24F3N7O2.2C21H24N6O.C20H20F4N6O/c1-13(33)31-7-5-19-17(11-31)21(29-32(19)15-6-8-34-12-15)27-14-3-4-18(26-9-14)16-10-30(2)28-20(16)22(23,24)25;1-14(28)26-10-9-20-19(13-26)21(24-27(20)18-7-8-18)23-17-5-3-15(4-6-17)16-11-22-25(2)12-16;1-14(28)26-9-8-20-19(13-26)21(24-27(20)18-6-7-18)23-17-5-3-4-15(10-17)16-11-22-25(2)12-16;1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,27,29);3-6,11-12,18H,7-10,13H2,1-2H3,(H,23,24);3-5,10-12,18H,6-9,13H2,1-2H3,(H,23,24);3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27)
InChIKeyKAEPDCYCGJUJKS-UHFFFAOYSA-N
MW1664.82 g/mol
LogP13.47
Rot. Bonds16
About 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 159075453) has the molecular formula C84H92F7N25O5 and a molecular weight of 1664.82 g/mol. Its IUPAC name is 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
Molecular Properties
| Compound Name | 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone |
|---|---|
| PubChem CID | 159075453 |
| Molecular Formula | C84H92F7N25O5 |
| Molecular Weight | 1664.82 g/mol |
| Exact Mass | 1663.76 |
| IUPAC Name | 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone |
| SMILES | CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)nc3)nn2C2CCOC2)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1 |
| InChI | InChI=1S/C22H24F3N7O2.2C21H24N6O.C20H20F4N6O/c1-13(33)31-7-5-19-17(11-31)21(29-32(19)15-6-8-34-12-15)27-14-3-4-18(26-9-14)16-10-30(2)28-20(16)22(23,24)25;1-14(28)26-10-9-20-19(13-26)21(24-27(20)18-7-8-18)23-17-5-3-15(4-6-17)16-11-22-25(2)12-16;1-14(28)26-9-8-20-19(13-26)21(24-27(20)18-6-7-18)23-17-5-3-4-15(10-17)16-11-22-25(2)12-16;1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,27,29);3-6,11-12,18H,7-10,13H2,1-2H3,(H,23,24);3-5,10-12,18H,6-9,13H2,1-2H3,(H,23,24);3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27) |
| InChIKey | KAEPDCYCGJUJKS-UHFFFAOYSA-N |
| XLogP | 13.47 |
| TPSA | 294.04 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 121 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.82 |
| LogP ≤ 5 | 13.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 159075453) is 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cn(C)nc4C(F)(F)F)nc3)nn2C2CCOC2)C1.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2C2CC2)C1.CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC(F)(F)F)C1.
What is the InChIKey of 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is KAEPDCYCGJUJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2.2C21H24N6O.C20H20F4N6O/c1-13(33)31-7-5-19-17(11-31)21(29-32(19)15-6-8-34-12-15)27-14-3-4-18(26-9-14)16-10-30(2)28-20(16)22(23,24)25;1-14(28)26-10-9-20-19(13-26)21(24-27(20)18-7-8-18)23-17-5-3-15(4-6-17)16-11-22-25(2)12-16;1-14(28)26-9-8-20-19(13-26)21(24-27(20)18-6-7-18)23-17-5-3-4-15(10-17)16-11-22-25(2)12-16;1-12(31)29-7-6-17-15(10-29)19(27-30(17)11-20(22,23)24)26-16-5-3-4-14(18(16)21)13-8-25-28(2)9-13/h3-4,9-10,15H,5-8,11-12H2,1-2H3,(H,27,29);3-6,11-12,18H,7-10,13H2,1-2H3,(H,23,24);3-5,10-12,18H,6-9,13H2,1-2H3,(H,23,24);3-5,8-9H,6-7,10-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 1664.82 g/mol, XLogP of 13.47, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-cyclopropyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159075453 — identifiers, structure, computed properties (public domain)
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