1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C19H19ClF3N7O2 — CID 137377865

About 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377865) has the molecular formula C19H19ClF3N7O2 and a molecular weight of 469.86 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377865
• Molecular Formula: C19H19ClF3N7O2
• Molecular Weight: 469.86 g/mol
• Exact Mass: 469.12
• IUPAC Name: 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
• InChI: InChI=1S/C19H19ClF3N7O2/c1-4-32-15-7-11(6-14(20)26-15)25-18(31)24-8-12-5-10(2)16(28-27-12)13-9-30(3)29-17(13)19(21,22)23/h5-7,9H,4,8H2,1-3H3,(H2,24,25,26,31)
• InChIKey: WBANUGXLMVIJLV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.86
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377865) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1.

What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The InChIKey is WBANUGXLMVIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2/c1-4-32-15-7-11(6-14(20)26-15)25-18(31)24-8-12-5-10(2)16(28-27-12)13-9-30(3)29-17(13)19(21,22)23/h5-7,9H,4,8H2,1-3H3,(H2,24,25,26,31).

What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 469.86 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).