About (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one
(E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 171350987) has the molecular formula C31H21FN6O4
and a molecular weight of 560.55 g/mol. Its IUPAC name is (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one |
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| PubChem CID | 171350987 |
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| Molecular Formula | C31H21FN6O4 |
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| Molecular Weight | 560.55 g/mol |
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| Exact Mass | 560.16 |
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| IUPAC Name | (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C31H21FN6O4/c32-24-12-10-22(11-13-24)29-27(20-36(34-29)25-6-2-1-3-7-25)31-37(35-30(42-31)23-15-17-33-18-16-23)28(39)14-9-21-5-4-8-26(19-21)38(40)41/h1-20,31H/b14-9+ |
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| InChIKey | CCIKFDYETRXMBN-NTEUORMPSA-N |
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| XLogP | 5.91 |
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| TPSA | 115.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.55 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 171350987) is (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is CCIKFDYETRXMBN-NTEUORMPSA-N. The full InChI is InChI=1S/C31H21FN6O4/c32-24-12-10-22(11-13-24)29-27(20-36(34-29)25-6-2-1-3-7-25)31-37(35-30(42-31)23-15-17-33-18-16-23)28(39)14-9-21-5-4-8-26(19-21)38(40)41/h1-20,31H/b14-9+.
What are the key properties of (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 560.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 171350987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).