About 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one
1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 149300155) has the molecular formula C30H34FN3O2
and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one |
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| PubChem CID | 149300155 |
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| Molecular Formula | C30H34FN3O2 |
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| Molecular Weight | 487.62 g/mol |
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| Exact Mass | 487.26 |
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| IUPAC Name | 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one |
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| SMILES | Cc1cc(CC(=O)c2cnn(-c3ccc(F)cc3)c2C)cnc1C1=CCC(C(=O)CC(C)(C)C)CC1 |
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| InChI | InChI=1S/C30H34FN3O2/c1-19-14-21(15-27(35)26-18-33-34(20(26)2)25-12-10-24(31)11-13-25)17-32-29(19)23-8-6-22(7-9-23)28(36)16-30(3,4)5/h8,10-14,17-18,22H,6-7,9,15-16H2,1-5H3 |
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| InChIKey | XWPCFPVMFRREOI-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 64.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.62 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one (CID 149300155) is 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one is Cc1cc(CC(=O)c2cnn(-c3ccc(F)cc3)c2C)cnc1C1=CCC(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is XWPCFPVMFRREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-19-14-21(15-27(35)26-18-33-34(20(26)2)25-12-10-24(31)11-13-25)17-32-29(19)23-8-6-22(7-9-23)28(36)16-30(3,4)5/h8,10-14,17-18,22H,6-7,9,15-16H2,1-5H3.
What are the key properties of 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 487.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-3-methyl-2-pyridinyl]cyclohex-3-en-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 149300155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).