About 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3949469) has the molecular formula C18H14Cl2FN3
and a molecular weight of 362.24 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
Molecular Properties
| Compound Name | 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole |
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| PubChem CID | 3949469 |
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| Molecular Formula | C18H14Cl2FN3 |
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| Molecular Weight | 362.24 g/mol |
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| Exact Mass | 361.05 |
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| IUPAC Name | 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole |
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| SMILES | Cc1cc(Cl)ccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCC2 |
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| InChI | InChI=1S/C18H14Cl2FN3/c1-10-8-11(19)2-5-16(10)24-18-14(6-7-22-18)17(23-24)13-4-3-12(21)9-15(13)20/h2-5,8-9,22H,6-7H2,1H3 |
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| InChIKey | XESXJLSWCJVJFM-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 29.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 362.24 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3949469) is 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cc(Cl)ccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCC2.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is XESXJLSWCJVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3/c1-10-8-11(19)2-5-16(10)24-18-14(6-7-22-18)17(23-24)13-4-3-12(21)9-15(13)20/h2-5,8-9,22H,6-7H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 362.24 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3949469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).