1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea

C23H23Cl2N5O — CID 43991595

About 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea

1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea (PubChem CID 43991595) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea
• PubChem CID: 43991595
• Molecular Formula: C23H23Cl2N5O
• Molecular Weight: 456.38 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea
• SMILES: CC1CCN(c2ccc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4Cl)c3)nn2)CC1
• InChI: InChI=1S/C23H23Cl2N5O/c1-15-9-11-30(12-10-15)22-8-7-20(28-29-22)16-3-2-4-18(13-16)26-23(31)27-21-6-5-17(24)14-19(21)25/h2-8,13-15H,9-12H2,1H3,(H2,26,27,31)
• InChIKey: NZIHMFVPHCMWRL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.38
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea (CID 43991595) is 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea is CC1CCN(c2ccc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4Cl)c3)nn2)CC1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea?

The InChIKey is NZIHMFVPHCMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-15-9-11-30(12-10-15)22-8-7-20(28-29-22)16-3-2-4-18(13-16)26-23(31)27-21-6-5-17(24)14-19(21)25/h2-8,13-15H,9-12H2,1H3,(H2,26,27,31).

What are the key properties of 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea?

1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea has a molecular weight of 456.38 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea is sourced from PubChem (CID 43991595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).