2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
C95H113F4N23O6 — CID 157313777
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ncn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ccccn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/2C24H29FN6O2.C24H28FN5O.C23H27FN6O/c1-5-19-12-21(18-10-16(2)23(25)17(3)11-18)28-31(19)15-22(32)29-6-8-30(9-7-29)24-26-13-20(33-4)14-27-24;1-5-19-12-20(18-10-16(2)24(25)17(3)11-18)28-31(19)14-23(32)30-8-6-29(7-9-30)21-13-22(33-4)27-15-26-21;1-4-20-15-21(19-13-17(2)24(25)18(3)14-19)27-30(20)16-23(31)29-11-9-28(10-12-29)22-7-5-6-8-26-22;1-4-19-14-20(18-12-16(2)22(24)17(3)13-18)27-30(19)15-21(31)28-8-10-29(11-9-28)23-25-6-5-7-26-23/h10-14H,5-9,15H2,1-4H3;10-13,15H,5-9,14H2,1-4H3;5-8,13-15H,4,9-12,16H2,1-3H3;5-7,12-14H,4,8-11,15H2,1-3H3
InChIKeyBDISJDWZDSWYGY-UHFFFAOYSA-N
MW1749.10 g/mol
LogP12.65
Rot. Bonds22
About 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 157313777) has the molecular formula C95H113F4N23O6 and a molecular weight of 1749.10 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone |
|---|---|
| PubChem CID | 157313777 |
| Molecular Formula | C95H113F4N23O6 |
| Molecular Weight | 1749.10 g/mol |
| Exact Mass | 1747.92 |
| IUPAC Name | 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone |
| SMILES | CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ncn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ccccn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncccn2)CC1 |
| InChI | InChI=1S/2C24H29FN6O2.C24H28FN5O.C23H27FN6O/c1-5-19-12-21(18-10-16(2)23(25)17(3)11-18)28-31(19)15-22(32)29-6-8-30(9-7-29)24-26-13-20(33-4)14-27-24;1-5-19-12-20(18-10-16(2)24(25)17(3)11-18)28-31(19)14-23(32)30-8-6-29(7-9-30)21-13-22(33-4)27-15-26-21;1-4-20-15-21(19-13-17(2)24(25)18(3)14-19)27-30(20)16-23(31)29-11-9-28(10-12-29)22-7-5-6-8-26-22;1-4-19-14-20(18-12-16(2)22(24)17(3)13-18)27-30(19)15-21(31)28-8-10-29(11-9-28)23-25-6-5-7-26-23/h10-14H,5-9,15H2,1-4H3;10-13,15H,5-9,14H2,1-4H3;5-8,13-15H,4,9-12,16H2,1-3H3;5-7,12-14H,4,8-11,15H2,1-3H3 |
| InChIKey | BDISJDWZDSWYGY-UHFFFAOYSA-N |
| XLogP | 12.65 |
| TPSA | 274.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1749.10 |
| LogP ≤ 5 | 12.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 157313777) is 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2cc(OC)ncn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ccccn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1.CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BDISJDWZDSWYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H29FN6O2.C24H28FN5O.C23H27FN6O/c1-5-19-12-21(18-10-16(2)23(25)17(3)11-18)28-31(19)15-22(32)29-6-8-30(9-7-29)24-26-13-20(33-4)14-27-24;1-5-19-12-20(18-10-16(2)24(25)17(3)11-18)28-31(19)14-23(32)30-8-6-29(7-9-30)21-13-22(33-4)27-15-26-21;1-4-20-15-21(19-13-17(2)24(25)18(3)14-19)27-30(20)16-23(31)29-11-9-28(10-12-29)22-7-5-6-8-26-22;1-4-19-14-20(18-12-16(2)22(24)17(3)13-18)27-30(19)15-21(31)28-8-10-29(11-9-28)23-25-6-5-7-26-23/h10-14H,5-9,15H2,1-4H3;10-13,15H,5-9,14H2,1-4H3;5-8,13-15H,4,9-12,16H2,1-3H3;5-7,12-14H,4,8-11,15H2,1-3H3.
What are the key properties of 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1749.10 g/mol, XLogP of 12.65, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157313777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157313777 — identifiers, structure, computed properties (public domain)
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