About [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate
[3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate (PubChem CID 91451220) has the molecular formula C24H25ClF3N3O3
and a molecular weight of 495.93 g/mol. Its IUPAC name is [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate.
Molecular Properties
| Compound Name | [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate |
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| PubChem CID | 91451220 |
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| Molecular Formula | C24H25ClF3N3O3 |
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| Molecular Weight | 495.93 g/mol |
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| Exact Mass | 495.15 |
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| IUPAC Name | [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate |
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| SMILES | CCC(=O)Oc1cccc(Cl)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C |
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| InChI | InChI=1S/C24H25ClF3N3O3/c1-4-21(32)34-19-9-5-8-18(25)23(19)33-12-6-7-16-14-31(30-22(16)15(2)3)20-11-10-17(13-29-20)24(26,27)28/h5,8-11,13-15H,4,6-7,12H2,1-3H3 |
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| InChIKey | KPIOCDHHCGBIAR-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 66.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.93 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate?
The IUPAC name of [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate (CID 91451220) is [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate.
What is the SMILES notation for [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate?
The canonical SMILES for [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate is CCC(=O)Oc1cccc(Cl)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C.
What is the InChIKey of [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate?
The InChIKey is KPIOCDHHCGBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-4-21(32)34-19-9-5-8-18(25)23(19)33-12-6-7-16-14-31(30-22(16)15(2)3)20-11-10-17(13-29-20)24(26,27)28/h5,8-11,13-15H,4,6-7,12H2,1-3H3.
What are the key properties of [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate?
[3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate has a molecular weight of 495.93 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate is sourced from PubChem (CID 91451220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).