About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19292829) has the molecular formula C26H23F4N5O2
and a molecular weight of 513.50 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
Molecular Properties
| Compound Name | [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone |
|---|
| PubChem CID | 19292829 |
|---|
| Molecular Formula | C26H23F4N5O2 |
|---|
| Molecular Weight | 513.50 g/mol |
|---|
| Exact Mass | 513.18 |
|---|
| IUPAC Name | [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone |
|---|
| SMILES | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5cccc(F)c5)CC4)c3n2)cc1 |
|---|
| InChI | InChI=1S/C26H23F4N5O2/c1-37-20-7-5-18(6-8-20)22-14-23(26(28,29)30)35-24(32-22)21(15-31-35)25(36)34-11-9-33(10-12-34)16-17-3-2-4-19(27)13-17/h2-8,13-15H,9-12,16H2,1H3 |
|---|
| InChIKey | QCHDPYLKVJZULY-UHFFFAOYSA-N |
|---|
| XLogP | 4.52 |
|---|
| TPSA | 62.97 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.50 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone 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 [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19292829) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5cccc(F)c5)CC4)c3n2)cc1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is QCHDPYLKVJZULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-37-20-7-5-18(6-8-20)22-14-23(26(28,29)30)35-24(32-22)21(15-31-35)25(36)34-11-9-33(10-12-34)16-17-3-2-4-19(27)13-17/h2-8,13-15H,9-12,16H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 513.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19292829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).