About [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone
[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 164622933) has the molecular formula C29H32FN5O
and a molecular weight of 485.61 g/mol. Its IUPAC name is [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone |
|---|
| PubChem CID | 164622933 |
|---|
| Molecular Formula | C29H32FN5O |
|---|
| Molecular Weight | 485.61 g/mol |
|---|
| Exact Mass | 485.26 |
|---|
| IUPAC Name | [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone |
|---|
| SMILES | CN1CCN(c2ccc(C3=NN(C(=O)c4ccc(F)cc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1 |
|---|
| InChI | InChI=1S/C29H32FN5O/c1-32(2)25-12-8-22(9-13-25)28-20-27(31-35(28)29(36)23-4-10-24(30)11-5-23)21-6-14-26(15-7-21)34-18-16-33(3)17-19-34/h4-15,28H,16-20H2,1-3H3 |
|---|
| InChIKey | HOPSIGHKFJFXBG-UHFFFAOYSA-N |
|---|
| XLogP | 4.64 |
|---|
| TPSA | 42.39 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 485.61 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
|---|
Analyze [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)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 [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone (CID 164622933) is [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone is CN1CCN(c2ccc(C3=NN(C(=O)c4ccc(F)cc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1.
What is the InChIKey of [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is HOPSIGHKFJFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-32(2)25-12-8-22(9-13-25)28-20-27(31-35(28)29(36)23-4-10-24(30)11-5-23)21-6-14-26(15-7-21)34-18-16-33(3)17-19-34/h4-15,28H,16-20H2,1-3H3.
What are the key properties of [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone?
[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 485.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 164622933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).