About 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea (PubChem CID 42877063) has the molecular formula C27H34ClFN6O2
and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea.
Molecular Properties
| Compound Name | 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea |
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| PubChem CID | 42877063 |
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| Molecular Formula | C27H34ClFN6O2 |
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| Molecular Weight | 529.06 g/mol |
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| Exact Mass | 528.24 |
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| IUPAC Name | 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea |
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| SMILES | CCN1CCN(c2c(CN(CCOC)C(=O)Nc3ccc(Cl)cc3)c(C)nn2-c2cccc(F)c2)CC1 |
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| InChI | InChI=1S/C27H34ClFN6O2/c1-4-32-12-14-33(15-13-32)26-25(20(2)31-35(26)24-7-5-6-22(29)18-24)19-34(16-17-37-3)27(36)30-23-10-8-21(28)9-11-23/h5-11,18H,4,12-17,19H2,1-3H3,(H,30,36) |
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| InChIKey | CWHGDHWINCLGAN-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 65.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 529.06 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea (CID 42877063) is 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea is CCN1CCN(c2c(CN(CCOC)C(=O)Nc3ccc(Cl)cc3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The InChIKey is CWHGDHWINCLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O2/c1-4-32-12-14-33(15-13-32)26-25(20(2)31-35(26)24-7-5-6-22(29)18-24)19-34(16-17-37-3)27(36)30-23-10-8-21(28)9-11-23/h5-11,18H,4,12-17,19H2,1-3H3,(H,30,36).
What are the key properties of 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea has a molecular weight of 529.06 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 42877063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).