About (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (PubChem CID 90501861) has the molecular formula C25H21ClN4O
and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one |
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| PubChem CID | 90501861 |
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| Molecular Formula | C25H21ClN4O |
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| Molecular Weight | 428.92 g/mol |
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| Exact Mass | 428.14 |
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| IUPAC Name | (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one |
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| SMILES | Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2 |
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| InChI | InChI=1S/C25H21ClN4O/c1-18-8-2-5-11-23(18)30-25(28-14-6-7-15-28)20-16-29(17-22(20)27-30)24(31)13-12-19-9-3-4-10-21(19)26/h2-15H,16-17H2,1H3/b13-12+ |
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| InChIKey | MKNDRMSUZAASLY-OUKQBFOZSA-N |
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| XLogP | 5.18 |
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| TPSA | 43.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.92 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (CID 90501861) is (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is MKNDRMSUZAASLY-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-18-8-2-5-11-23(18)30-25(28-14-6-7-15-28)20-16-29(17-22(20)27-30)24(31)13-12-19-9-3-4-10-21(19)26/h2-15H,16-17H2,1H3/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 428.92 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90501861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).