2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one

C27H30ClFN4O3 — CID 67213400

About 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one

2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one (PubChem CID 67213400) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one
• PubChem CID: 67213400
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one
• SMILES: COc1ccc(-c2cc(CN3CCN(CCO)CC3)c(=O)n(CC=Cc3ccc(Cl)cc3)n2)cc1F
• InChI: InChI=1S/C27H30ClFN4O3/c1-36-26-9-6-21(17-24(26)29)25-18-22(19-32-13-11-31(12-14-32)15-16-34)27(35)33(30-25)10-2-3-20-4-7-23(28)8-5-20/h2-9,17-18,34H,10-16,19H2,1H3
• InChIKey: SCYTZLQSLILSLD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one?

The IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one (CID 67213400) is 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one.

What is the SMILES notation for 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one?

The canonical SMILES for 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one is COc1ccc(-c2cc(CN3CCN(CCO)CC3)c(=O)n(CC=Cc3ccc(Cl)cc3)n2)cc1F.

What is the InChIKey of 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one?

The InChIKey is SCYTZLQSLILSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-36-26-9-6-21(17-24(26)29)25-18-22(19-32-13-11-31(12-14-32)15-16-34)27(35)33(30-25)10-2-3-20-4-7-23(28)8-5-20/h2-9,17-18,34H,10-16,19H2,1H3.

What are the key properties of 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one?

2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one has a molecular weight of 513.01 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 67213400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).