About 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 74766875) has the molecular formula C25H25F3N6O3
and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
Molecular Properties
| Compound Name | 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea |
|---|
| PubChem CID | 74766875 |
|---|
| Molecular Formula | C25H25F3N6O3 |
|---|
| Molecular Weight | 514.51 g/mol |
|---|
| Exact Mass | 514.19 |
|---|
| IUPAC Name | 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea |
|---|
| SMILES | COCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1 |
|---|
| InChI | InChI=1S/C25H25F3N6O3/c1-16-22(17-14-29-33(2)15-17)32-34(19-7-5-4-6-8-19)23(16)31-24(35)30-20-13-18(25(26,27)28)9-10-21(20)37-12-11-36-3/h4-10,13-15H,11-12H2,1-3H3,(H2,30,31,35) |
|---|
| InChIKey | XUHSRGMQWQMXBG-UHFFFAOYSA-N |
|---|
| XLogP | 5.27 |
|---|
| TPSA | 95.23 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 514.51 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 74766875) is 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is XUHSRGMQWQMXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-16-22(17-14-29-33(2)15-17)32-34(19-7-5-4-6-8-19)23(16)31-24(35)30-20-13-18(25(26,27)28)9-10-21(20)37-12-11-36-3/h4-10,13-15H,11-12H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 514.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74766875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).