About 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71586366) has the molecular formula C29H35Cl2N5O
and a molecular weight of 540.54 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
Molecular Properties
| Compound Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| PubChem CID | 71586366 |
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| Molecular Formula | C29H35Cl2N5O |
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| Molecular Weight | 540.54 g/mol |
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| Exact Mass | 539.22 |
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| IUPAC Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| SMILES | Cc1cc(Cl)ccc1C1c2c(nn(CCN3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C |
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| InChI | InChI=1S/C29H35Cl2N5O/c1-18(2)27-25-26(32-35(27)15-14-34-12-10-33(5)11-13-34)29(37)36(24-17-22(31)7-6-19(24)3)28(25)23-9-8-21(30)16-20(23)4/h6-9,16-18,28H,10-15H2,1-5H3 |
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| InChIKey | UNZCOOAPYFTFKR-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.54 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71586366) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(CCN3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is UNZCOOAPYFTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O/c1-18(2)27-25-26(32-35(27)15-14-34-12-10-33(5)11-13-34)29(37)36(24-17-22(31)7-6-19(24)3)28(25)23-9-8-21(30)16-20(23)4/h6-9,16-18,28H,10-15H2,1-5H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 540.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71586366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).