1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H13F3N6O3 — CID 55542904

About 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55542904) has the molecular formula C18H13F3N6O3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 55542904
• Molecular Formula: C18H13F3N6O3
• Molecular Weight: 418.34 g/mol
• Exact Mass: 418.10
• IUPAC Name: 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: COc1ccc(-n2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c2C(F)(F)F)nn1
• InChI: InChI=1S/C18H13F3N6O3/c1-9-23-12-7-10(3-4-13(12)30-9)24-17(28)11-8-22-27(16(11)18(19,20)21)14-5-6-15(29-2)26-25-14/h3-8H,1-2H3,(H,24,28)
• InChIKey: AEFSAMAZIMCJJB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.34
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55542904) is 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c2C(F)(F)F)nn1.

What is the InChIKey of 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is AEFSAMAZIMCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O3/c1-9-23-12-7-10(3-4-13(12)30-9)24-17(28)11-8-22-27(16(11)18(19,20)21)14-5-6-15(29-2)26-25-14/h3-8H,1-2H3,(H,24,28).

What are the key properties of 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 418.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55542904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).