About 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 73354110) has the molecular formula C25H29F3N6O2
and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine |
|---|
| PubChem CID | 73354110 |
|---|
| Molecular Formula | C25H29F3N6O2 |
|---|
| Molecular Weight | 502.54 g/mol |
|---|
| Exact Mass | 502.23 |
|---|
| IUPAC Name | 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine |
|---|
| SMILES | CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1 |
|---|
| InChI | InChI=1S/C25H29F3N6O2/c1-31-13-15-32(16-14-31)12-2-11-29-17-20-18-33(22-7-9-23(10-8-22)34(35)36)30-24(20)19-3-5-21(6-4-19)25(26,27)28/h3-10,18,29H,2,11-17H2,1H3 |
|---|
| InChIKey | CYFORYDBVMFTCG-UHFFFAOYSA-N |
|---|
| XLogP | 4.19 |
|---|
| TPSA | 79.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.54 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine 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 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine (CID 73354110) is 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is CYFORYDBVMFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-31-13-15-32(16-14-31)12-2-11-29-17-20-18-33(22-7-9-23(10-8-22)34(35)36)30-24(20)19-3-5-21(6-4-19)25(26,27)28/h3-10,18,29H,2,11-17H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 502.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 73354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).