N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C24H25F3N8O — CID 30037554

About N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 30037554) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 30037554
• Molecular Formula: C24H25F3N8O
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: CCc1ccc(Cn2nccc2NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
• InChI: InChI=1S/C24H25F3N8O/c1-2-16-3-5-17(6-4-16)15-34-19(9-12-28-34)29-22(36)18-10-13-33(14-11-18)21-8-7-20-30-31-23(24(25,26)27)35(20)32-21/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,29,36)
• InChIKey: PPJAEPPEEFYXRI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 30037554) is N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CCc1ccc(Cn2nccc2NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.

What is the InChIKey of N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is PPJAEPPEEFYXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-2-16-3-5-17(6-4-16)15-34-19(9-12-28-34)29-22(36)18-10-13-33(14-11-18)21-8-7-20-30-31-23(24(25,26)27)35(20)32-21/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,29,36).

What are the key properties of N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 30037554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).