2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C26H26F3N5O3 — CID 142587479

About 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 142587479) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• PubChem CID: 142587479
• Molecular Formula: C26H26F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• SMILES: Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
• InChI: InChI=1S/C26H26F3N5O3/c1-17-4-6-18(7-5-17)14-33-25(37)34-21(24(36)31-12-2-3-13-31)15-32(16-22(34)30-33)23(35)19-8-10-20(11-9-19)26(27,28)29/h4-11,21H,2-3,12-16H2,1H3
• InChIKey: NCLKMVBCDBQZLZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 80.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The IUPAC name of 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 142587479) is 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

What is the SMILES notation for 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The canonical SMILES for 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

The InChIKey is NCLKMVBCDBQZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-17-4-6-18(7-5-17)14-33-25(37)34-21(24(36)31-12-2-3-13-31)15-32(16-22(34)30-33)23(35)19-8-10-20(11-9-19)26(27,28)29/h4-11,21H,2-3,12-16H2,1H3.

What are the key properties of 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?

2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 513.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 142587479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).