About [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19442318) has the molecular formula C22H25ClFN5O2
and a molecular weight of 445.93 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone |
|---|
| PubChem CID | 19442318 |
|---|
| Molecular Formula | C22H25ClFN5O2 |
|---|
| Molecular Weight | 445.93 g/mol |
|---|
| Exact Mass | 445.17 |
|---|
| IUPAC Name | [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone |
|---|
| SMILES | Cc1nn(Cc2c(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)noc2C)c(C)c1Cl |
|---|
| InChI | InChI=1S/C22H25ClFN5O2/c1-14-20(23)15(2)29(25-14)13-19-16(3)31-26-21(19)22(30)28-10-8-27(9-11-28)12-17-4-6-18(24)7-5-17/h4-7H,8-13H2,1-3H3 |
|---|
| InChIKey | HERUBEWJWVTSFL-UHFFFAOYSA-N |
|---|
| XLogP | 3.60 |
|---|
| TPSA | 67.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 445.93 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19442318) is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(Cc2c(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)noc2C)c(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HERUBEWJWVTSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-14-20(23)15(2)29(25-14)13-19-16(3)31-26-21(19)22(30)28-10-8-27(9-11-28)12-17-4-6-18(24)7-5-17/h4-7H,8-13H2,1-3H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 445.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19442318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).