About 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71586077) has the molecular formula C29H26Cl2FN3O
and a molecular weight of 522.45 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-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-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| PubChem CID | 71586077 |
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| Molecular Formula | C29H26Cl2FN3O |
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| Molecular Weight | 522.45 g/mol |
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| Exact Mass | 521.14 |
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| IUPAC Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one |
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| SMILES | Cc1cc(Cl)ccc1C1c2c(nn(CCc3ccccc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F |
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| InChI | InChI=1S/C29H26Cl2FN3O/c1-17(2)27-24-26(33-34(27)15-14-19-8-5-4-6-9-19)29(36)35(23-11-7-10-22(31)25(23)32)28(24)21-13-12-20(30)16-18(21)3/h4-13,16-17,28H,14-15H2,1-3H3 |
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| InChIKey | BUOAGPCDZLSTGG-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.45 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71586077) is 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1cc(Cl)ccc1C1c2c(nn(CCc3ccccc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is BUOAGPCDZLSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O/c1-17(2)27-24-26(33-34(27)15-14-19-8-5-4-6-9-19)29(36)35(23-11-7-10-22(31)25(23)32)28(24)21-13-12-20(30)16-18(21)3/h4-13,16-17,28H,14-15H2,1-3H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 522.45 g/mol, XLogP of 7.75, 6 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-(2-phenylethyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71586077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).