5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
C114H107Cl3F3N19O3 — CID 158253562
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
SMILESC(=C/c1cccc2c1OCC2)\c1ccn[nH]1.C(=C/c1ccn[nH]1)\c1ccc2ccccc2c1.C(=C/c1ccn[nH]1)\c1ccccc1.CCOC(C)c1ccc(/C=C/c2ccn[nH]2)cc1.CN(C)c1ccc(/C=C/c2ccn[nH]2)cc1.COc1ccc(/C=C/c2ccn[nH]2)cc1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.Clc1cccc(Cl)c1/C=C/c1ccn[nH]1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1
InChIInChI=1S/C15H18N2O.C15H12N2.C13H15N3.C13H12N2O.C12H11ClN2.C12H9F3N2.C12H12N2O.C11H8Cl2N2.C11H10N2/c1-3-18-12(2)14-7-4-13(5-8-14)6-9-15-10-11-16-17-15;1-2-4-14-11-12(5-7-13(14)3-1)6-8-15-9-10-16-17-15;1-16(2)13-7-4-11(5-8-13)3-6-12-9-10-14-15-12;1-2-10(4-5-12-6-8-14-15-12)13-11(3-1)7-9-16-13;1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-15-12-6-3-10(4-7-12)2-5-11-8-9-13-14-11;12-10-2-1-3-11(13)9(10)5-4-8-6-7-14-15-8;1-2-4-10(5-3-1)6-7-11-8-9-12-13-11/h4-12H,3H2,1-2H3,(H,16,17);1-11H,(H,16,17);3-10H,1-2H3,(H,14,15);1-6,8H,7,9H2,(H,14,15);2-8H,1H3,(H,14,15);1-8H,(H,16,17);2-9H,1H3,(H,13,14);1-7H,(H,14,15);1-9H,(H,12,13)/b9-6+;8-6+;6-3+;2*5-4+;6-5+;5-2+;5-4+;7-6+
InChIKeyGGZSUDVEONFEIZ-PNGCYLCPSA-N
MW1954.59 g/mol
LogP28.77
Rot. Bonds23
About 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole
5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole (PubChem CID 158253562) has the molecular formula C114H107Cl3F3N19O3 and a molecular weight of 1954.59 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole.
Molecular Properties
| Compound Name | 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole |
|---|---|
| PubChem CID | 158253562 |
| Molecular Formula | C114H107Cl3F3N19O3 |
| Molecular Weight | 1954.59 g/mol |
| Exact Mass | 1951.78 |
| IUPAC Name | 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole |
| SMILES | C(=C/c1cccc2c1OCC2)\c1ccn[nH]1.C(=C/c1ccn[nH]1)\c1ccc2ccccc2c1.C(=C/c1ccn[nH]1)\c1ccccc1.CCOC(C)c1ccc(/C=C/c2ccn[nH]2)cc1.CN(C)c1ccc(/C=C/c2ccn[nH]2)cc1.COc1ccc(/C=C/c2ccn[nH]2)cc1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.Clc1cccc(Cl)c1/C=C/c1ccn[nH]1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1 |
| InChI | InChI=1S/C15H18N2O.C15H12N2.C13H15N3.C13H12N2O.C12H11ClN2.C12H9F3N2.C12H12N2O.C11H8Cl2N2.C11H10N2/c1-3-18-12(2)14-7-4-13(5-8-14)6-9-15-10-11-16-17-15;1-2-4-14-11-12(5-7-13(14)3-1)6-8-15-9-10-16-17-15;1-16(2)13-7-4-11(5-8-13)3-6-12-9-10-14-15-12;1-2-10(4-5-12-6-8-14-15-12)13-11(3-1)7-9-16-13;1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-15-12-6-3-10(4-7-12)2-5-11-8-9-13-14-11;12-10-2-1-3-11(13)9(10)5-4-8-6-7-14-15-8;1-2-4-10(5-3-1)6-7-11-8-9-12-13-11/h4-12H,3H2,1-2H3,(H,16,17);1-11H,(H,16,17);3-10H,1-2H3,(H,14,15);1-6,8H,7,9H2,(H,14,15);2-8H,1H3,(H,14,15);1-8H,(H,16,17);2-9H,1H3,(H,13,14);1-7H,(H,14,15);1-9H,(H,12,13)/b9-6+;8-6+;6-3+;2*5-4+;6-5+;5-2+;5-4+;7-6+ |
| InChIKey | GGZSUDVEONFEIZ-PNGCYLCPSA-N |
| XLogP | 28.77 |
| TPSA | 289.05 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1954.59 |
| LogP ≤ 5 | 28.77 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The IUPAC name of 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole (CID 158253562) is 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole.
What is the SMILES notation for 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The canonical SMILES for 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole is C(=C/c1cccc2c1OCC2)\c1ccn[nH]1.C(=C/c1ccn[nH]1)\c1ccc2ccccc2c1.C(=C/c1ccn[nH]1)\c1ccccc1.CCOC(C)c1ccc(/C=C/c2ccn[nH]2)cc1.CN(C)c1ccc(/C=C/c2ccn[nH]2)cc1.COc1ccc(/C=C/c2ccn[nH]2)cc1.Cc1ccc(/C=C/c2ccn[nH]2)c(Cl)c1.Clc1cccc(Cl)c1/C=C/c1ccn[nH]1.FC(F)(F)c1ccccc1/C=C/c1ccn[nH]1.
What is the InChIKey of 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
The InChIKey is GGZSUDVEONFEIZ-PNGCYLCPSA-N. The full InChI is InChI=1S/C15H18N2O.C15H12N2.C13H15N3.C13H12N2O.C12H11ClN2.C12H9F3N2.C12H12N2O.C11H8Cl2N2.C11H10N2/c1-3-18-12(2)14-7-4-13(5-8-14)6-9-15-10-11-16-17-15;1-2-4-14-11-12(5-7-13(14)3-1)6-8-15-9-10-16-17-15;1-16(2)13-7-4-11(5-8-13)3-6-12-9-10-14-15-12;1-2-10(4-5-12-6-8-14-15-12)13-11(3-1)7-9-16-13;1-9-2-3-10(12(13)8-9)4-5-11-6-7-14-15-11;13-12(14,15)11-4-2-1-3-9(11)5-6-10-7-8-16-17-10;1-15-12-6-3-10(4-7-12)2-5-11-8-9-13-14-11;12-10-2-1-3-11(13)9(10)5-4-8-6-7-14-15-8;1-2-4-10(5-3-1)6-7-11-8-9-12-13-11/h4-12H,3H2,1-2H3,(H,16,17);1-11H,(H,16,17);3-10H,1-2H3,(H,14,15);1-6,8H,7,9H2,(H,14,15);2-8H,1H3,(H,14,15);1-8H,(H,16,17);2-9H,1H3,(H,13,14);1-7H,(H,14,15);1-9H,(H,12,13)/b9-6+;8-6+;6-3+;2*5-4+;6-5+;5-2+;5-4+;7-6+.
What are the key properties of 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole?
5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole has a molecular weight of 1954.59 g/mol, XLogP of 28.77, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydro-1-benzofuran-7-yl)ethenyl]-1H-pyrazole;N,N-dimethyl-4-[(E)-2-(1H-pyrazol-5-yl)ethenyl]aniline;5-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]-1H-pyrazole;5-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-pyrazole;5-[(E)-2-naphthalen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-phenylethenyl]-1H-pyrazole;5-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazole is sourced from PubChem (CID 158253562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158253562 — identifiers, structure, computed properties (public domain)
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