About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide (PubChem CID 42877818) has the molecular formula C33H54FN5O
and a molecular weight of 555.83 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide.
Molecular Properties
| Compound Name | N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide |
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| PubChem CID | 42877818 |
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| Molecular Formula | C33H54FN5O |
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| Molecular Weight | 555.83 g/mol |
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| Exact Mass | 555.43 |
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| IUPAC Name | N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide |
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| SMILES | CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C(C)C)CC1)C(C)C |
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| InChI | InChI=1S/C33H54FN5O/c1-7-8-9-10-11-12-13-14-15-19-32(40)38(27(4)5)25-31-28(6)35-39(30-18-16-17-29(34)24-30)33(31)37-22-20-36(21-23-37)26(2)3/h16-18,24,26-27H,7-15,19-23,25H2,1-6H3 |
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| InChIKey | IBMYKRGNBCXTGX-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 44.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.83 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide (CID 42877818) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide is CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C(C)C)CC1)C(C)C.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
The InChIKey is IBMYKRGNBCXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54FN5O/c1-7-8-9-10-11-12-13-14-15-19-32(40)38(27(4)5)25-31-28(6)35-39(30-18-16-17-29(34)24-30)33(31)37-22-20-36(21-23-37)26(2)3/h16-18,24,26-27H,7-15,19-23,25H2,1-6H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide has a molecular weight of 555.83 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide is sourced from PubChem (CID 42877818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).