About 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 46080811) has the molecular formula C28H35FN6O2
and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea.
Molecular Properties
| Compound Name | 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea |
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| PubChem CID | 46080811 |
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| Molecular Formula | C28H35FN6O2 |
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| Molecular Weight | 506.63 g/mol |
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| Exact Mass | 506.28 |
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| IUPAC Name | 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea |
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| SMILES | CCN1CCN(c2c(CN(C(=O)Nc3ccccc3OC)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 |
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| InChI | InChI=1S/C28H35FN6O2/c1-4-32-14-16-33(17-15-32)27-24(20(2)31-35(27)23-9-7-8-21(29)18-23)19-34(22-12-13-22)28(36)30-25-10-5-6-11-26(25)37-3/h5-11,18,22H,4,12-17,19H2,1-3H3,(H,30,36) |
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| InChIKey | FKZWOPPIUQYSRG-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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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 | 8 |
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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 | 506.63 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea (CID 46080811) is 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea is CCN1CCN(c2c(CN(C(=O)Nc3ccccc3OC)C3CC3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is FKZWOPPIUQYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-4-32-14-16-33(17-15-32)27-24(20(2)31-35(27)23-9-7-8-21(29)18-23)19-34(22-12-13-22)28(36)30-25-10-5-6-11-26(25)37-3/h5-11,18,22H,4,12-17,19H2,1-3H3,(H,30,36).
What are the key properties of 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea?
1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 506.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 46080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).