About 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71585580) has the molecular formula C26H26Cl2FN3O
and a molecular weight of 486.42 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
Molecular Properties
| Compound Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| PubChem CID | 71585580 |
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| Molecular Formula | C26H26Cl2FN3O |
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| Molecular Weight | 486.42 g/mol |
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| Exact Mass | 485.14 |
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| IUPAC Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| SMILES | CC(C)=CCn1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O |
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| InChI | InChI=1S/C26H26Cl2FN3O/c1-14(2)11-12-31-24(15(3)4)21-23(30-31)26(33)32(20-8-6-7-19(28)22(20)29)25(21)18-10-9-17(27)13-16(18)5/h6-11,13,15,25H,12H2,1-5H3 |
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| InChIKey | AEXRLDGUEODSCQ-UHFFFAOYSA-N |
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| XLogP | 7.48 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.42 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-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 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71585580) is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is CC(C)=CCn1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is AEXRLDGUEODSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O/c1-14(2)11-12-31-24(15(3)4)21-23(30-31)26(33)32(20-8-6-7-19(28)22(20)29)25(21)18-10-9-17(27)13-16(18)5/h6-11,13,15,25H,12H2,1-5H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 486.42 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(3-methylbut-2-enyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).