About 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea (PubChem CID 46080497) has the molecular formula C27H41FN6O2
and a molecular weight of 500.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea.
Molecular Properties
| Compound Name | 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea |
|---|
| PubChem CID | 46080497 |
|---|
| Molecular Formula | C27H41FN6O2 |
|---|
| Molecular Weight | 500.66 g/mol |
|---|
| Exact Mass | 500.33 |
|---|
| IUPAC Name | 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea |
|---|
| SMILES | COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)NC1CCCCC1 |
|---|
| InChI | InChI=1S/C27H41FN6O2/c1-21-25(20-33(13-8-18-36-3)27(35)29-23-10-5-4-6-11-23)26(32-16-14-31(2)15-17-32)34(30-21)24-12-7-9-22(28)19-24/h7,9,12,19,23H,4-6,8,10-11,13-18,20H2,1-3H3,(H,29,35) |
|---|
| InChIKey | QOWMWTXXRCQTSV-UHFFFAOYSA-N |
|---|
| XLogP | 3.95 |
|---|
| TPSA | 65.87 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 500.66 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea 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-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea?
The IUPAC name of 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea (CID 46080497) is 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea is COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea?
The InChIKey is QOWMWTXXRCQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN6O2/c1-21-25(20-33(13-8-18-36-3)27(35)29-23-10-5-4-6-11-23)26(32-16-14-31(2)15-17-32)34(30-21)24-12-7-9-22(28)19-24/h7,9,12,19,23H,4-6,8,10-11,13-18,20H2,1-3H3,(H,29,35).
What are the key properties of 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea?
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea has a molecular weight of 500.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 46080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).