2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol
C98H105N27O8 — CID 157414164
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol
SMILESCC1(C)CC(Oc2ccc(-c3ccc(-n4cc([N+](=O)[O-])cn4)cc3O)nn2)CC(C)(C)N1.CCN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CCNCC1.CN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(C2=CCNCC2)nn1
InChIInChI=1S/C22H26N6O4.C20H21N5O.C19H22N6O.C19H19N5O.C18H17N5O/c1-21(2)10-16(11-22(3,4)26-21)32-20-8-7-18(24-25-20)17-6-5-14(9-19(17)29)27-13-15(12-23-27)28(30)31;1-2-25-9-7-14(8-10-25)18-5-6-19(24-23-18)17-4-3-15(11-20(17)26)16-12-21-22-13-16;1-25(15-6-8-20-9-7-15)19-5-4-17(23-24-19)16-3-2-13(10-18(16)26)14-11-21-22-12-14;1-24-8-6-13(7-9-24)17-4-5-18(23-22-17)16-3-2-14(10-19(16)25)15-11-20-21-12-15;24-18-9-13(14-10-20-21-11-14)1-2-15(18)17-4-3-16(22-23-17)12-5-7-19-8-6-12/h5-9,12-13,16,26,29H,10-11H2,1-4H3;3-7,11-13,26H,2,8-10H2,1H3,(H,21,22);2-5,10-12,15,20,26H,6-9H2,1H3,(H,21,22);2-6,10-12,25H,7-9H2,1H3,(H,20,21);1-5,9-11,19,24H,6-8H2,(H,20,21)
InChIKeyBOQJLCJGIKHSRQ-UHFFFAOYSA-N
MW1789.10 g/mol
LogP14.98
Rot. Bonds19
About 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol
2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol (PubChem CID 157414164) has the molecular formula C98H105N27O8 and a molecular weight of 1789.10 g/mol. Its IUPAC name is 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol.
Molecular Properties
| Compound Name | 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol |
|---|---|
| PubChem CID | 157414164 |
| Molecular Formula | C98H105N27O8 |
| Molecular Weight | 1789.10 g/mol |
| Exact Mass | 1787.86 |
| IUPAC Name | 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol |
| SMILES | CC1(C)CC(Oc2ccc(-c3ccc(-n4cc([N+](=O)[O-])cn4)cc3O)nn2)CC(C)(C)N1.CCN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CCNCC1.CN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(C2=CCNCC2)nn1 |
| InChI | InChI=1S/C22H26N6O4.C20H21N5O.C19H22N6O.C19H19N5O.C18H17N5O/c1-21(2)10-16(11-22(3,4)26-21)32-20-8-7-18(24-25-20)17-6-5-14(9-19(17)29)27-13-15(12-23-27)28(30)31;1-2-25-9-7-14(8-10-25)18-5-6-19(24-23-18)17-4-3-15(11-20(17)26)16-12-21-22-13-16;1-25(15-6-8-20-9-7-15)19-5-4-17(23-24-19)16-3-2-13(10-18(16)26)14-11-21-22-12-14;1-24-8-6-13(7-9-24)17-4-5-18(23-22-17)16-3-2-14(10-19(16)25)15-11-20-21-12-15;24-18-9-13(14-10-20-21-11-14)1-2-15(18)17-4-3-16(22-23-17)12-5-7-19-8-6-12/h5-9,12-13,16,26,29H,10-11H2,1-4H3;3-7,11-13,26H,2,8-10H2,1H3,(H,21,22);2-5,10-12,15,20,26H,6-9H2,1H3,(H,21,22);2-6,10-12,25H,7-9H2,1H3,(H,20,21);1-5,9-11,19,24H,6-8H2,(H,20,21) |
| InChIKey | BOQJLCJGIKHSRQ-UHFFFAOYSA-N |
| XLogP | 14.98 |
| TPSA | 460.77 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 133 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1789.10 |
| LogP ≤ 5 | 14.98 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol (CID 157414164) is 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol is CC1(C)CC(Oc2ccc(-c3ccc(-n4cc([N+](=O)[O-])cn4)cc3O)nn2)CC(C)(C)N1.CCN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CCNCC1.CN1CC=C(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(C2=CCNCC2)nn1.
What is the InChIKey of 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol?
The InChIKey is BOQJLCJGIKHSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4.C20H21N5O.C19H22N6O.C19H19N5O.C18H17N5O/c1-21(2)10-16(11-22(3,4)26-21)32-20-8-7-18(24-25-20)17-6-5-14(9-19(17)29)27-13-15(12-23-27)28(30)31;1-2-25-9-7-14(8-10-25)18-5-6-19(24-23-18)17-4-3-15(11-20(17)26)16-12-21-22-13-16;1-25(15-6-8-20-9-7-15)19-5-4-17(23-24-19)16-3-2-13(10-18(16)26)14-11-21-22-12-14;1-24-8-6-13(7-9-24)17-4-5-18(23-22-17)16-3-2-14(10-19(16)25)15-11-20-21-12-15;24-18-9-13(14-10-20-21-11-14)1-2-15(18)17-4-3-16(22-23-17)12-5-7-19-8-6-12/h5-9,12-13,16,26,29H,10-11H2,1-4H3;3-7,11-13,26H,2,8-10H2,1H3,(H,21,22);2-5,10-12,15,20,26H,6-9H2,1H3,(H,21,22);2-6,10-12,25H,7-9H2,1H3,(H,20,21);1-5,9-11,19,24H,6-8H2,(H,20,21).
What are the key properties of 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol?
2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol has a molecular weight of 1789.10 g/mol, XLogP of 14.98, 19 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[methyl(piperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;5-(4-nitropyrazol-1-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol;5-(1H-pyrazol-4-yl)-2-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazin-3-yl]phenol is sourced from PubChem (CID 157414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157414164 — identifiers, structure, computed properties (public domain)
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