N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H19F3N6O2S — CID 46418667

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46418667) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46418667
• Molecular Formula: C18H19F3N6O2S
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.12
• IUPAC Name: N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: COc1ccc(-n2ncc(C(=O)NCC(c3cccs3)N(C)C)c2C(F)(F)F)nn1
• InChI: InChI=1S/C18H19F3N6O2S/c1-26(2)12(13-5-4-8-30-13)10-22-17(28)11-9-23-27(16(11)18(19,20)21)14-6-7-15(29-3)25-24-14/h4-9,12H,10H2,1-3H3,(H,22,28)
• InChIKey: BKHHQWUBJAWWLI-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46418667) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)NCC(c3cccs3)N(C)C)c2C(F)(F)F)nn1.

What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is BKHHQWUBJAWWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-26(2)12(13-5-4-8-30-13)10-22-17(28)11-9-23-27(16(11)18(19,20)21)14-6-7-15(29-3)25-24-14/h4-9,12H,10H2,1-3H3,(H,22,28).

What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46418667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).