2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride

C26H30Cl3FN4O2 — CID 22562228

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
• PubChem CID: 22562228
• Molecular Formula: C26H30Cl3FN4O2
• Molecular Weight: 555.91 g/mol
• Exact Mass: 554.14
• 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
• SMILES: COc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(C/C=C/c3ccc(Cl)cc3)n2)cc1F.Cl.Cl
• 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+
• InChIKey: AHUUHXSQEMQZBU-CZEFNJPISA-N
• XLogP: 5.02
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).