(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
C104H81Cl2F3N10O15 — CID 158784320
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)CCO2
InChIInChI=1S/C23H22N2O5.C21H16N2O4.C20H14Cl2N2O2.C20H14F2N2O2.C20H15FN2O2/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22;24-18(14-2-5-19-15(9-14)7-8-25-19)4-3-16-11-17(23-22-16)13-1-6-20-21(10-13)27-12-26-20;2*21-16-4-1-12(10-17(16)22)18-11-15(23-24-18)3-5-19(25)13-2-6-20-14(9-13)7-8-26-20;21-16-4-1-13(2-5-16)18-12-17(22-23-18)6-7-19(24)14-3-8-20-15(11-14)9-10-25-20/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,22,23);2*1-6,9-11H,7-8H2,(H,23,24);1-8,11-12H,9-10H2,(H,22,23)/b2*4-3+;2*5-3+;7-6+
InChIKeyIRMDLWDALMEXNN-BTKQZZRTSA-N
MW1838.75 g/mol
LogP19.98
Rot. Bonds23
About (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 158784320) has the molecular formula C104H81Cl2F3N10O15 and a molecular weight of 1838.75 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 158784320 |
| Molecular Formula | C104H81Cl2F3N10O15 |
| Molecular Weight | 1838.75 g/mol |
| Exact Mass | 1836.52 |
| IUPAC Name | (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one |
| SMILES | COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)CCO2 |
| InChI | InChI=1S/C23H22N2O5.C21H16N2O4.C20H14Cl2N2O2.C20H14F2N2O2.C20H15FN2O2/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22;24-18(14-2-5-19-15(9-14)7-8-25-19)4-3-16-11-17(23-22-16)13-1-6-20-21(10-13)27-12-26-20;2*21-16-4-1-12(10-17(16)22)18-11-15(23-24-18)3-5-19(25)13-2-6-20-14(9-13)7-8-26-20;21-16-4-1-13(2-5-16)18-12-17(22-23-18)6-7-19(24)14-3-8-20-15(11-14)9-10-25-20/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,22,23);2*1-6,9-11H,7-8H2,(H,23,24);1-8,11-12H,9-10H2,(H,22,23)/b2*4-3+;2*5-3+;7-6+ |
| InChIKey | IRMDLWDALMEXNN-BTKQZZRTSA-N |
| XLogP | 19.98 |
| TPSA | 343.05 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1838.75 |
| LogP ≤ 5 | 19.98 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 20 |
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-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 158784320) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)cc(CO)c1CO.O=C(/C=C/c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(F)cc2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is IRMDLWDALMEXNN-BTKQZZRTSA-N. The full InChI is InChI=1S/C23H22N2O5.C21H16N2O4.C20H14Cl2N2O2.C20H14F2N2O2.C20H15FN2O2/c1-29-23-10-16(9-17(12-26)19(23)13-27)20-11-18(24-25-20)3-4-21(28)14-2-5-22-15(8-14)6-7-30-22;24-18(14-2-5-19-15(9-14)7-8-25-19)4-3-16-11-17(23-22-16)13-1-6-20-21(10-13)27-12-26-20;2*21-16-4-1-12(10-17(16)22)18-11-15(23-24-18)3-5-19(25)13-2-6-20-14(9-13)7-8-26-20;21-16-4-1-13(2-5-16)18-12-17(22-23-18)6-7-19(24)14-3-8-20-15(11-14)9-10-25-20/h2-5,8-11,26-27H,6-7,12-13H2,1H3,(H,24,25);1-6,9-11H,7-8,12H2,(H,22,23);2*1-6,9-11H,7-8H2,(H,23,24);1-8,11-12H,9-10H2,(H,22,23)/b2*4-3+;2*5-3+;7-6+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 1838.75 g/mol, XLogP of 19.98, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 158784320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158784320 — identifiers, structure, computed properties (public domain)
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