3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide

C20H20BrF3N4O — CID 19550307

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide (PubChem CID 19550307) has the molecular formula C20H20BrF3N4O and a molecular weight of 469.31 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
• PubChem CID: 19550307
• Molecular Formula: C20H20BrF3N4O
• Molecular Weight: 469.31 g/mol
• Exact Mass: 468.08
• IUPAC Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)NC(C)c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C20H20BrF3N4O/c1-13(15-5-7-16(8-6-15)27-10-3-4-11-27)25-17(29)9-12-28-14(2)18(21)19(26-28)20(22,23)24/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,29)
• InChIKey: GLFSNHNMKAGESR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.31
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide (CID 19550307) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide.

What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)NC(C)c1ccc(-n2cccc2)cc1.

What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

The InChIKey is GLFSNHNMKAGESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N4O/c1-13(15-5-7-16(8-6-15)27-10-3-4-11-27)25-17(29)9-12-28-14(2)18(21)19(26-28)20(22,23)24/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,29).

What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide?

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide has a molecular weight of 469.31 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 19550307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).