About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide (PubChem CID 46079286) has the molecular formula C29H38FN5O2
and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide.
Molecular Properties
| Compound Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide |
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| PubChem CID | 46079286 |
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| Molecular Formula | C29H38FN5O2 |
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| Molecular Weight | 507.65 g/mol |
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| Exact Mass | 507.30 |
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| IUPAC Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide |
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| SMILES | CCN1CCN(c2c(CN(CCOC)C(=O)CCc3ccccc3)c(C)nn2-c2cccc(F)c2)CC1 |
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| InChI | InChI=1S/C29H38FN5O2/c1-4-32-15-17-33(18-16-32)29-27(23(2)31-35(29)26-12-8-11-25(30)21-26)22-34(19-20-37-3)28(36)14-13-24-9-6-5-7-10-24/h5-12,21H,4,13-20,22H2,1-3H3 |
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| InChIKey | WAGVRDZSLCTOIP-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 53.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.65 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide (CID 46079286) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide is CCN1CCN(c2c(CN(CCOC)C(=O)CCc3ccccc3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide?
The InChIKey is WAGVRDZSLCTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-4-32-15-17-33(18-16-32)29-27(23(2)31-35(29)26-12-8-11-25(30)21-26)22-34(19-20-37-3)28(36)14-13-24-9-6-5-7-10-24/h5-12,21H,4,13-20,22H2,1-3H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide has a molecular weight of 507.65 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 46079286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).