About 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 155810531) has the molecular formula C31H27F3N6O2
and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 155810531 |
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| Molecular Formula | C31H27F3N6O2 |
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| Molecular Weight | 572.59 g/mol |
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| Exact Mass | 572.21 |
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| IUPAC Name | 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea |
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| SMILES | COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 |
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| InChI | InChI=1S/C31H27F3N6O2/c1-42-26-12-5-7-22(17-26)29-27(20-40(39-29)25-10-3-2-4-11-25)21-13-14-35-28(18-21)36-15-16-37-30(41)38-24-9-6-8-23(19-24)31(32,33)34/h2-14,17-20H,15-16H2,1H3,(H,35,36)(H2,37,38,41) |
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| InChIKey | UZSDQVIZMYDEEC-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 93.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 572.59 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 155810531) is 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UZSDQVIZMYDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c1-42-26-12-5-7-22(17-26)29-27(20-40(39-29)25-10-3-2-4-11-25)21-13-14-35-28(18-21)36-15-16-37-30(41)38-24-9-6-8-23(19-24)31(32,33)34/h2-14,17-20H,15-16H2,1H3,(H,35,36)(H2,37,38,41).
What are the key properties of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 572.59 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155810531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).