1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea

C17H20Cl2N6O2 — CID 74924627

About 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea

1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea (PubChem CID 74924627) has the molecular formula C17H20Cl2N6O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
• PubChem CID: 74924627
• Molecular Formula: C17H20Cl2N6O2
• Molecular Weight: 411.29 g/mol
• Exact Mass: 410.10
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
• SMILES: CCC1CC(=O)NC(n2nc(C)cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)N1
• InChI: InChI=1S/C17H20Cl2N6O2/c1-3-10-8-15(26)23-16(20-10)25-14(6-9(2)24-25)22-17(27)21-11-4-5-12(18)13(19)7-11/h4-7,10,16,20H,3,8H2,1-2H3,(H,23,26)(H2,21,22,27)
• InChIKey: DAFOZQSLKIOCER-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.29
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea (CID 74924627) is 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea is CCC1CC(=O)NC(n2nc(C)cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)N1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?

The InChIKey is DAFOZQSLKIOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6O2/c1-3-10-8-15(26)23-16(20-10)25-14(6-9(2)24-25)22-17(27)21-11-4-5-12(18)13(19)7-11/h4-7,10,16,20H,3,8H2,1-2H3,(H,23,26)(H2,21,22,27).

What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea?

1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea has a molecular weight of 411.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 74924627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).