(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
C123H119Cl3F4N12O7 — CID 158898272
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc1C.O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C20H18N2O.C19H15FN2O2.C18H12Cl2N2O.C18H13ClN2O.C18H12F2N2O.C18H13FN2O.6C2H6/c1-14-8-9-17(12-15(14)2)19-13-18(21-22-19)10-11-20(23)16-6-4-3-5-7-16;20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;6*1-2/h3-13H,1-2H3,(H,21,22);1-11,23H,12H2,(H,21,22);1-11H,(H,21,22);1-12H,(H,20,21);1-11H,(H,21,22);1-12H,(H,20,21);6*1-2H3/b11-10+;2*9-7+;11-10+;9-7+;11-10+;;;;;;
InChIKeyJFCNCQXSFNJVJM-VIGMFFDVSA-N
MW2059.73 g/mol
LogP32.62
Rot. Bonds25
About (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 158898272) has the molecular formula C123H119Cl3F4N12O7 and a molecular weight of 2059.73 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one |
|---|---|
| PubChem CID | 158898272 |
| Molecular Formula | C123H119Cl3F4N12O7 |
| Molecular Weight | 2059.73 g/mol |
| Exact Mass | 2056.83 |
| IUPAC Name | (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one |
| SMILES | CC.CC.CC.CC.CC.CC.Cc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc1C.O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccccc1 |
| InChI | InChI=1S/C20H18N2O.C19H15FN2O2.C18H12Cl2N2O.C18H13ClN2O.C18H12F2N2O.C18H13FN2O.6C2H6/c1-14-8-9-17(12-15(14)2)19-13-18(21-22-19)10-11-20(23)16-6-4-3-5-7-16;20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;6*1-2/h3-13H,1-2H3,(H,21,22);1-11,23H,12H2,(H,21,22);1-11H,(H,21,22);1-12H,(H,20,21);1-11H,(H,21,22);1-12H,(H,20,21);6*1-2H3/b11-10+;2*9-7+;11-10+;9-7+;11-10+;;;;;; |
| InChIKey | JFCNCQXSFNJVJM-VIGMFFDVSA-N |
| XLogP | 32.62 |
| TPSA | 294.73 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2059.73 |
| LogP ≤ 5 | 32.62 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (CID 158898272) is (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is CC.CC.CC.CC.CC.CC.Cc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc1C.O=C(/C=C/c1cc(-c2ccc(CO)cc2F)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(Cl)cc2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccccc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is JFCNCQXSFNJVJM-VIGMFFDVSA-N. The full InChI is InChI=1S/C20H18N2O.C19H15FN2O2.C18H12Cl2N2O.C18H13ClN2O.C18H12F2N2O.C18H13FN2O.6C2H6/c1-14-8-9-17(12-15(14)2)19-13-18(21-22-19)10-11-20(23)16-6-4-3-5-7-16;20-17-10-13(12-23)6-8-16(17)18-11-15(21-22-18)7-9-19(24)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;19-15-8-6-13(10-16(15)20)17-11-14(21-22-17)7-9-18(23)12-4-2-1-3-5-12;19-15-8-6-13(7-9-15)17-12-16(20-21-17)10-11-18(22)14-4-2-1-3-5-14;6*1-2/h3-13H,1-2H3,(H,21,22);1-11,23H,12H2,(H,21,22);1-11H,(H,21,22);1-12H,(H,20,21);1-11H,(H,21,22);1-12H,(H,20,21);6*1-2H3/b11-10+;2*9-7+;11-10+;9-7+;11-10+;;;;;;.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 2059.73 g/mol, XLogP of 32.62, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;ethane;(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 158898272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158898272 — identifiers, structure, computed properties (public domain)
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