2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane
C75H75Cl3F2N16O6S — CID 159980190
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane
SMILESC.C.CC(F)(F)CN1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(O)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H25ClF2N6O.C24H22ClN5O2.C23H20ClN5O3S.2CH4/c1-26(28,29)17-33-12-14-34(15-13-33)20(36)16-35-25-21(23(32-35)18-8-4-2-5-9-18)22(27)24(30-31-25)19-10-6-3-7-11-19;25-21-20-22(16-7-3-1-4-8-16)28-30(15-19(32)29-13-11-18(31)12-14-29)24(20)27-26-23(21)17-9-5-2-6-10-17;24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17;;/h2-11H,12-17H2,1H3;1-10,18,31H,11-15H2;1-10H,11-15H2;2*1H4
InChIKeyOFQUYJVJOVKAEJ-UHFFFAOYSA-N
MW1472.95 g/mol
LogP12.75
Rot. Bonds14
About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane (PubChem CID 159980190) has the molecular formula C75H75Cl3F2N16O6S and a molecular weight of 1472.95 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane.
Molecular Properties
| Compound Name | 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane |
|---|---|
| PubChem CID | 159980190 |
| Molecular Formula | C75H75Cl3F2N16O6S |
| Molecular Weight | 1472.95 g/mol |
| Exact Mass | 1470.48 |
| IUPAC Name | 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane |
| SMILES | C.C.CC(F)(F)CN1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(O)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)(=O)CC1 |
| InChI | InChI=1S/C26H25ClF2N6O.C24H22ClN5O2.C23H20ClN5O3S.2CH4/c1-26(28,29)17-33-12-14-34(15-13-33)20(36)16-35-25-21(23(32-35)18-8-4-2-5-9-18)22(27)24(30-31-25)19-10-6-3-7-11-19;25-21-20-22(16-7-3-1-4-8-16)28-30(15-19(32)29-13-11-18(31)12-14-29)24(20)27-26-23(21)17-9-5-2-6-10-17;24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17;;/h2-11H,12-17H2,1H3;1-10,18,31H,11-15H2;1-10H,11-15H2;2*1H4 |
| InChIKey | OFQUYJVJOVKAEJ-UHFFFAOYSA-N |
| XLogP | 12.75 |
| TPSA | 249.34 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1472.95 |
| LogP ≤ 5 | 12.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane (CID 159980190) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane is C.C.CC(F)(F)CN1CCN(C(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(O)CC1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane?
The InChIKey is OFQUYJVJOVKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O.C24H22ClN5O2.C23H20ClN5O3S.2CH4/c1-26(28,29)17-33-12-14-34(15-13-33)20(36)16-35-25-21(23(32-35)18-8-4-2-5-9-18)22(27)24(30-31-25)19-10-6-3-7-11-19;25-21-20-22(16-7-3-1-4-8-16)28-30(15-19(32)29-13-11-18(31)12-14-29)24(20)27-26-23(21)17-9-5-2-6-10-17;24-20-19-21(16-7-3-1-4-8-16)27-29(15-18(30)28-11-13-33(31,32)14-12-28)23(19)26-25-22(20)17-9-5-2-6-10-17;;/h2-11H,12-17H2,1H3;1-10,18,31H,11-15H2;1-10H,11-15H2;2*1H4.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane has a molecular weight of 1472.95 g/mol, XLogP of 12.75, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;methane is sourced from PubChem (CID 159980190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159980190 — identifiers, structure, computed properties (public domain)
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