1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H21F3N6O4 — CID 34808239

About 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 34808239) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 34808239
• Molecular Formula: C22H21F3N6O4
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: COc1ccc(-n2ncc(C(=O)Nc3cccc(OCC(=O)N4CCCC4)c3)c2C(F)(F)F)nn1
• InChI: InChI=1S/C22H21F3N6O4/c1-34-18-8-7-17(28-29-18)31-20(22(23,24)25)16(12-26-31)21(33)27-14-5-4-6-15(11-14)35-13-19(32)30-9-2-3-10-30/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,27,33)
• InChIKey: SHJQGSJLZCANJH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	2.94
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-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 34808239) is 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3cccc(OCC(=O)N4CCCC4)c3)c2C(F)(F)F)nn1.

What is the InChIKey of 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is SHJQGSJLZCANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-34-18-8-7-17(28-29-18)31-20(22(23,24)25)16(12-26-31)21(33)27-14-5-4-6-15(11-14)35-13-19(32)30-9-2-3-10-30/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,27,33).

What are the key properties of 1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 2.94, 7 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-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 34808239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).