5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
C113H90Cl2F6N18O9 — CID 158303007
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
SMILESC(=C/C1Cc2ccccc2N1)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COc1ccc(C(=O)n2ccc(/C=C/c3ccccc3)n2)cc1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C(c1ccccc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1Cl)n1ccc(/C=C/c2ccccc2)n1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1
InChIInChI=1S/C19H16N2O2.C18H13ClN2O.C18H14N2O.C13H13N3.C12H8ClF3N2.C12H9F3N2.C12H10N2O2.C9H7N3O3/c1-23-18-11-8-16(9-12-18)19(22)21-14-13-17(20-21)10-7-15-5-3-2-4-6-15;19-17-9-5-4-8-16(17)18(22)21-13-12-15(20-21)11-10-14-6-2-1-3-7-14;21-18(16-9-5-2-6-10-16)20-14-13-17(19-20)12-11-15-7-3-1-4-8-15;1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7/h2-14H,1H3;1-13H;1-14H;1-8,12,15H,9H2,(H,14,16);1-7H,(H,17,18);1-8H,(H,16,17);1-7H,8H2,(H,13,14);1-6H,(H,10,11)/b10-7+;11-10+;12-11+;6-5+;4-2+;6-5+;5-4+;2-1+
InChIKeyGMSOKUGAHZJKIM-JPVYJGGQSA-N
MW2028.97 g/mol
LogP26.59
Rot. Bonds21
About 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole (PubChem CID 158303007) has the molecular formula C113H90Cl2F6N18O9 and a molecular weight of 2028.97 g/mol. Its IUPAC name is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole.
Molecular Properties
| Compound Name | 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole |
|---|---|
| PubChem CID | 158303007 |
| Molecular Formula | C113H90Cl2F6N18O9 |
| Molecular Weight | 2028.97 g/mol |
| Exact Mass | 2026.64 |
| IUPAC Name | 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole |
| SMILES | C(=C/C1Cc2ccccc2N1)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COc1ccc(C(=O)n2ccc(/C=C/c3ccccc3)n2)cc1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C(c1ccccc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1Cl)n1ccc(/C=C/c2ccccc2)n1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1 |
| InChI | InChI=1S/C19H16N2O2.C18H13ClN2O.C18H14N2O.C13H13N3.C12H8ClF3N2.C12H9F3N2.C12H10N2O2.C9H7N3O3/c1-23-18-11-8-16(9-12-18)19(22)21-14-13-17(20-21)10-7-15-5-3-2-4-6-15;19-17-9-5-4-8-16(17)18(22)21-13-12-15(20-21)11-10-14-6-2-1-3-7-14;21-18(16-9-5-2-6-10-16)20-14-13-17(19-20)12-11-15-7-3-1-4-8-15;1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7/h2-14H,1H3;1-13H;1-14H;1-8,12,15H,9H2,(H,14,16);1-7H,(H,17,18);1-8H,(H,16,17);1-7H,8H2,(H,13,14);1-6H,(H,10,11)/b10-7+;11-10+;12-11+;6-5+;4-2+;6-5+;5-4+;2-1+ |
| InChIKey | GMSOKUGAHZJKIM-JPVYJGGQSA-N |
| XLogP | 26.59 |
| TPSA | 344.07 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2028.97 |
| LogP ≤ 5 | 26.59 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
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 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The IUPAC name of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole (CID 158303007) is 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole.
What is the SMILES notation for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The canonical SMILES for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole is C(=C/C1Cc2ccccc2N1)\c1ccn[nH]1.C(=C/c1cccc2c1OCO2)\c1ccn[nH]1.COc1ccc(C(=O)n2ccc(/C=C/c3ccccc3)n2)cc1.FC(F)(F)c1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.O=C(c1ccccc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1Cl)n1ccc(/C=C/c2ccccc2)n1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1.
What is the InChIKey of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The InChIKey is GMSOKUGAHZJKIM-JPVYJGGQSA-N. The full InChI is InChI=1S/C19H16N2O2.C18H13ClN2O.C18H14N2O.C13H13N3.C12H8ClF3N2.C12H9F3N2.C12H10N2O2.C9H7N3O3/c1-23-18-11-8-16(9-12-18)19(22)21-14-13-17(20-21)10-7-15-5-3-2-4-6-15;19-17-9-5-4-8-16(17)18(22)21-13-12-15(20-21)11-10-14-6-2-1-3-7-14;21-18(16-9-5-2-6-10-16)20-14-13-17(19-20)12-11-15-7-3-1-4-8-15;1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-11-7-9(12(14,15)16)3-1-8(11)2-4-10-5-6-17-18-10;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-2-9(4-5-10-6-7-13-14-10)12-11(3-1)15-8-16-12;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7/h2-14H,1H3;1-13H;1-14H;1-8,12,15H,9H2,(H,14,16);1-7H,(H,17,18);1-8H,(H,16,17);1-7H,8H2,(H,13,14);1-6H,(H,10,11)/b10-7+;11-10+;12-11+;6-5+;4-2+;6-5+;5-4+;2-1+.
What are the key properties of 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole has a molecular weight of 2028.97 g/mol, XLogP of 26.59, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-1H-pyrazole;(2-chlorophenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-[2-chloro-4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole;(4-methoxyphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;phenyl-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-2,3-dihydro-1H-indole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole is sourced from PubChem (CID 158303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158303007 — identifiers, structure, computed properties (public domain)
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