About 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (PubChem CID 164718539) has the molecular formula C22H17BrF4N6O3
and a molecular weight of 569.31 g/mol. Its IUPAC name is 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.
Molecular Properties
| Compound Name | 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine |
|---|
| PubChem CID | 164718539 |
|---|
| Molecular Formula | C22H17BrF4N6O3 |
|---|
| Molecular Weight | 569.31 g/mol |
|---|
| Exact Mass | 568.05 |
|---|
| IUPAC Name | 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine |
|---|
| SMILES | CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1 |
|---|
| InChI | InChI=1S/C22H17BrF4N6O3/c1-2-31-11-13(9-29-31)5-17-8-20(22(25,26)27)30-32(17)18-4-3-16(24)6-14(18)12-36-19-7-15(23)10-28-21(19)33(34)35/h3-4,6-11H,2,5,12H2,1H3 |
|---|
| InChIKey | KUQSRHQZWHJSOC-UHFFFAOYSA-N |
|---|
| XLogP | 5.48 |
|---|
| TPSA | 100.90 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 569.31 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine 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 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (CID 164718539) is 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
The InChIKey is KUQSRHQZWHJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF4N6O3/c1-2-31-11-13(9-29-31)5-17-8-20(22(25,26)27)30-32(17)18-4-3-16(24)6-14(18)12-36-19-7-15(23)10-28-21(19)33(34)35/h3-4,6-11H,2,5,12H2,1H3.
What are the key properties of 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?
5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine has a molecular weight of 569.31 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is sourced from PubChem (CID 164718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).