2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
C68H54F12N22O10S — CID 158844803
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCCc1cc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)on1.Cc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1.Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)nn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(O)c1
InChIInChI=1S/C19H14F3N7O2S.C17H13F3N4O3.C16H13F3N6O2.C16H14F3N5O3/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22;18-17(19,20)10-27-16-21-7-12(8-22-16)14-4-5-15(26)24(23-14)9-11-2-1-3-13(25)6-11;1-10-2-3-12(23-22-10)8-25-14(26)5-4-13(24-25)11-6-20-15(21-7-11)27-9-16(17,18)19;1-2-11-5-12(27-23-11)8-24-14(25)4-3-13(22-24)10-6-20-15(21-7-10)26-9-16(17,18)19/h2-8H,9-10H2,1H3;1-8,25H,9-10H2;2-7H,8-9H2,1H3;3-7H,2,8-9H2,1H3
InChIKeyIYRNGXODTNHRCG-UHFFFAOYSA-N
MW1599.37 g/mol
LogP9.34
Rot. Bonds22
About 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 158844803) has the molecular formula C68H54F12N22O10S and a molecular weight of 1599.37 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
Molecular Properties
| Compound Name | 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one |
|---|---|
| PubChem CID | 158844803 |
| Molecular Formula | C68H54F12N22O10S |
| Molecular Weight | 1599.37 g/mol |
| Exact Mass | 1598.39 |
| IUPAC Name | 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one |
| SMILES | CCc1cc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)on1.Cc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1.Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)nn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(O)c1 |
| InChI | InChI=1S/C19H14F3N7O2S.C17H13F3N4O3.C16H13F3N6O2.C16H14F3N5O3/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22;18-17(19,20)10-27-16-21-7-12(8-22-16)14-4-5-15(26)24(23-14)9-11-2-1-3-13(25)6-11;1-10-2-3-12(23-22-10)8-25-14(26)5-4-13(24-25)11-6-20-15(21-7-11)27-9-16(17,18)19;1-2-11-5-12(27-23-11)8-24-14(25)4-3-13(22-24)10-6-20-15(21-7-10)26-9-16(17,18)19/h2-8H,9-10H2,1H3;1-8,25H,9-10H2;2-7H,8-9H2,1H3;3-7H,2,8-9H2,1H3 |
| InChIKey | IYRNGXODTNHRCG-UHFFFAOYSA-N |
| XLogP | 9.34 |
| TPSA | 390.31 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 113 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1599.37 |
| LogP ≤ 5 | 9.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 158844803) is 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is CCc1cc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)on1.Cc1cc(-c2nnc(Cn3nc(-c4cnc(OCC(F)(F)F)nc4)ccc3=O)s2)ccn1.Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)nn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cccc(O)c1.
What is the InChIKey of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is IYRNGXODTNHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2S.C17H13F3N4O3.C16H13F3N6O2.C16H14F3N5O3/c1-11-6-12(4-5-23-11)17-27-26-15(32-17)9-29-16(30)3-2-14(28-29)13-7-24-18(25-8-13)31-10-19(20,21)22;18-17(19,20)10-27-16-21-7-12(8-22-16)14-4-5-15(26)24(23-14)9-11-2-1-3-13(25)6-11;1-10-2-3-12(23-22-10)8-25-14(26)5-4-13(24-25)11-6-20-15(21-7-11)27-9-16(17,18)19;1-2-11-5-12(27-23-11)8-24-14(25)4-3-13(22-24)10-6-20-15(21-7-10)26-9-16(17,18)19/h2-8H,9-10H2,1H3;1-8,25H,9-10H2;2-7H,8-9H2,1H3;3-7H,2,8-9H2,1H3.
What are the key properties of 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 1599.37 g/mol, XLogP of 9.34, 22 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-hydroxyphenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(6-methylpyridazin-3-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 158844803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158844803 — identifiers, structure, computed properties (public domain)
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