About 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea
1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea (PubChem CID 70157072) has the molecular formula C29H36N8O2
and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea.
Molecular Properties
| Compound Name | 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea |
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| PubChem CID | 70157072 |
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| Molecular Formula | C29H36N8O2 |
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| Molecular Weight | 528.66 g/mol |
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| Exact Mass | 528.30 |
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| IUPAC Name | 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea |
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| SMILES | CC(C)N1CCN(c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCN(C)CC6)cccc5C4N=N3)cc2)CC1 |
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| InChI | InChI=1S/C29H36N8O2/c1-19(2)35-13-15-36(16-14-35)21-9-7-20(8-10-21)26-25-27(32-31-26)22-5-4-6-23(24(22)28(25)38)30-29(39)33-37-17-11-34(3)12-18-37/h4-10,19,27H,11-18H2,1-3H3,(H2,30,33,39) |
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| InChIKey | QISQQLLJMKWFMV-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 95.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.66 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'} |
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Analyze 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea (CID 70157072) is 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea is CC(C)N1CCN(c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCN(C)CC6)cccc5C4N=N3)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The InChIKey is QISQQLLJMKWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-19(2)35-13-15-36(16-14-35)21-9-7-20(8-10-21)26-25-27(32-31-26)22-5-4-6-23(24(22)28(25)38)30-29(39)33-37-17-11-34(3)12-18-37/h4-10,19,27H,11-18H2,1-3H3,(H2,30,33,39).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-[4-oxo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8bH-indeno[1,2-c]pyrazol-5-yl]urea is sourced from PubChem (CID 70157072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).