About 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 75902490) has the molecular formula C21H21ClFN5O2
and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 75902490 |
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| Molecular Formula | C21H21ClFN5O2 |
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| Molecular Weight | 429.88 g/mol |
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| Exact Mass | 429.14 |
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| IUPAC Name | 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one |
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| SMILES | Cc1noc(C2CCN(C(=O)C=Cc3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)n1 |
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| InChI | InChI=1S/C21H21ClFN5O2/c1-13-18(20(22)28(25-13)17-5-3-16(23)4-6-17)7-8-19(29)27-11-9-15(10-12-27)21-24-14(2)26-30-21/h3-8,15H,9-12H2,1-2H3 |
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| InChIKey | LRVIPYXSBCCGAB-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 77.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.88 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 75902490) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is Cc1noc(C2CCN(C(=O)C=Cc3c(C)nn(-c4ccc(F)cc4)c3Cl)CC2)n1.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LRVIPYXSBCCGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-13-18(20(22)28(25-13)17-5-3-16(23)4-6-17)7-8-19(29)27-11-9-15(10-12-27)21-24-14(2)26-30-21/h3-8,15H,9-12H2,1-2H3.
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 429.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75902490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).