About 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 155519212) has the molecular formula C29H20Cl2F3N5O2
and a molecular weight of 598.41 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 155519212 |
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| Molecular Formula | C29H20Cl2F3N5O2 |
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| Molecular Weight | 598.41 g/mol |
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| Exact Mass | 597.09 |
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| IUPAC Name | 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea |
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| SMILES | COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1 |
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| InChI | InChI=1S/C29H20Cl2F3N5O2/c1-41-23-12-18(11-19(30)13-23)27-24(17-7-9-35-10-8-17)16-39(38-27)22-4-2-3-20(14-22)36-28(40)37-21-5-6-26(31)25(15-21)29(32,33)34/h2-16H,1H3,(H2,36,37,40) |
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| InChIKey | UKUPPJBUBXQQKY-UHFFFAOYSA-N |
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| XLogP | 8.58 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.41 |
| LogP ≤ 5 | 8.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 155519212) is 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UKUPPJBUBXQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N5O2/c1-41-23-12-18(11-19(30)13-23)27-24(17-7-9-35-10-8-17)16-39(38-27)22-4-2-3-20(14-22)36-28(40)37-21-5-6-26(31)25(15-21)29(32,33)34/h2-16H,1H3,(H2,36,37,40).
What are the key properties of 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 598.41 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155519212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).