(2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
C85H67F3N10O12S5 — CID 161068072
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
SMILESCOC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COc1ccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c(OC)c1.COc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccs1)n1ccc(/C=C/c2cccs2)n1
InChIInChI=1S/C18H16N2O4.C18H14N2O3S.C18H16N2O2S.C17H11F3N2O2S.C14H10N2OS2/c1-22-15-7-8-16(17(12-15)23-2)18(21)20-10-9-13(19-20)5-6-14-4-3-11-24-14;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;17-14(13-4-2-10-19-13)16-8-7-11(15-16)5-6-12-3-1-9-18-12/h3-12H,1-2H3;2-12H,1H3;2-12H,13H2,1H3;1-11H;1-10H/b6-5+;9-8+;9-6+;8-7+;6-5+
InChIKeyUEHJAPQLYSNSOZ-QDAUWKFASA-N
MW1637.86 g/mol
LogP19.52
Rot. Bonds21
About (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
(2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (PubChem CID 161068072) has the molecular formula C85H67F3N10O12S5 and a molecular weight of 1637.86 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone.
Molecular Properties
| Compound Name | (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone |
|---|---|
| PubChem CID | 161068072 |
| Molecular Formula | C85H67F3N10O12S5 |
| Molecular Weight | 1637.86 g/mol |
| Exact Mass | 1636.35 |
| IUPAC Name | (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone |
| SMILES | COC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COc1ccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c(OC)c1.COc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccs1)n1ccc(/C=C/c2cccs2)n1 |
| InChI | InChI=1S/C18H16N2O4.C18H14N2O3S.C18H16N2O2S.C17H11F3N2O2S.C14H10N2OS2/c1-22-15-7-8-16(17(12-15)23-2)18(21)20-10-9-13(19-20)5-6-14-4-3-11-24-14;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;17-14(13-4-2-10-19-13)16-8-7-11(15-16)5-6-12-3-1-9-18-12/h3-12H,1-2H3;2-12H,1H3;2-12H,13H2,1H3;1-11H;1-10H/b6-5+;9-8+;9-6+;8-7+;6-5+ |
| InChIKey | UEHJAPQLYSNSOZ-QDAUWKFASA-N |
| XLogP | 19.52 |
| TPSA | 250.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1637.86 |
| LogP ≤ 5 | 19.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (CID 161068072) is (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone is COC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COc1ccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c(OC)c1.COc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccs1)n1ccc(/C=C/c2cccs2)n1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?
The InChIKey is UEHJAPQLYSNSOZ-QDAUWKFASA-N. The full InChI is InChI=1S/C18H16N2O4.C18H14N2O3S.C18H16N2O2S.C17H11F3N2O2S.C14H10N2OS2/c1-22-15-7-8-16(17(12-15)23-2)18(21)20-10-9-13(19-20)5-6-14-4-3-11-24-14;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;17-14(13-4-2-10-19-13)16-8-7-11(15-16)5-6-12-3-1-9-18-12/h3-12H,1-2H3;2-12H,1H3;2-12H,13H2,1H3;1-11H;1-10H/b6-5+;9-8+;9-6+;8-7+;6-5+.
What are the key properties of (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?
(2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone has a molecular weight of 1637.86 g/mol, XLogP of 19.52, 21 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]methanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 161068072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161068072 — identifiers, structure, computed properties (public domain)
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