About 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride (PubChem CID 22562228) has the molecular formula C26H30Cl3FN4O2
and a molecular weight of 555.91 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride.
Molecular Properties
| Compound Name | 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride |
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| PubChem CID | 22562228 |
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| Molecular Formula | C26H30Cl3FN4O2 |
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| Molecular Weight | 555.91 g/mol |
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| Exact Mass | 554.14 |
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| IUPAC Name | 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride |
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| SMILES | COc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1F.Cl.Cl |
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| InChI | InChI=1S/C26H28ClFN4O2.2ClH/c1-30-12-14-31(15-13-30)18-21-17-24(20-7-10-25(34-2)23(28)16-20)29-32(26(21)33)11-3-4-19-5-8-22(27)9-6-19;;/h3-10,16-17H,11-15,18H2,1-2H3;2*1H/b4-3+;; |
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| InChIKey | AHUUHXSQEMQZBU-CZEFNJPISA-N |
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| XLogP | 5.02 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 555.91 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride (CID 22562228) is 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride is COc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1F.Cl.Cl.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The InChIKey is AHUUHXSQEMQZBU-CZEFNJPISA-N. The full InChI is InChI=1S/C26H28ClFN4O2.2ClH/c1-30-12-14-31(15-13-30)18-21-17-24(20-7-10-25(34-2)23(28)16-20)29-32(26(21)33)11-3-4-19-5-8-22(27)9-6-19;;/h3-10,16-17H,11-15,18H2,1-2H3;2*1H/b4-3+;;.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride has a molecular weight of 555.91 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride is sourced from PubChem (CID 22562228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).