7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide

C22H17F4N5O — CID 16652887

About 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide

7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide (PubChem CID 16652887) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
• PubChem CID: 16652887
• Molecular Formula: C22H17F4N5O
• Molecular Weight: 443.40 g/mol
• Exact Mass: 443.14
• IUPAC Name: 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
• SMILES: CCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C22H17F4N5O/c1-3-17-18(13-7-9-15(23)10-8-13)20-29-28-19(12(2)31(20)30-17)21(32)27-16-6-4-5-14(11-16)22(24,25)26/h4-11H,3H2,1-2H3,(H,27,32)
• InChIKey: XIBDQMJHZQKNSE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.40
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide?

The IUPAC name of 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide (CID 16652887) is 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide.

What is the SMILES notation for 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide?

The canonical SMILES for 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide is CCc1nn2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)nnc2c1-c1ccc(F)cc1.

What is the InChIKey of 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide?

The InChIKey is XIBDQMJHZQKNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-3-17-18(13-7-9-15(23)10-8-13)20-29-28-19(12(2)31(20)30-17)21(32)27-16-6-4-5-14(11-16)22(24,25)26/h4-11H,3H2,1-2H3,(H,27,32).

What are the key properties of 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide?

7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-8-(4-fluorophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide is sourced from PubChem (CID 16652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).