N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one

C75H67F9N18O10+2 — CID 159081425

About N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one

N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one (PubChem CID 159081425) has the molecular formula C75H67F9N18O10+2 and a molecular weight of 1551.46 g/mol. Its IUPAC name is N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one
• PubChem CID: 159081425
• Molecular Formula: C75H67F9N18O10+2
• Molecular Weight: 1551.46 g/mol
• Exact Mass: 1550.51
• IUPAC Name: N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one
• SMILES: CCC(=O)c1nc(C(F)(F)F)n2c1CNCC2.CCC(=O)n1nc(C(F)(F)F)[n+]2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2.CNC(=O)n1nc(C(F)(F)F)[n+]2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2.O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
• InChI: InChI=1S/C25H21F3N6O3.C24H20F3N7O3.C16H12N2O3.C10H12F3N3O/c1-2-21(35)34-20-14-32(10-11-33(20)24(31-34)25(26,27)28)23(37)16-7-5-6-15(12-16)13-19-17-8-3-4-9-18(17)22(36)30-29-19;1-28-23(37)34-19-13-32(9-10-33(19)22(31-34)24(25,26)27)21(36)15-6-4-5-14(11-15)12-18-16-7-2-3-8-17(16)20(35)30-29-18;19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21;1-2-7(17)8-6-5-14-3-4-16(6)9(15-8)10(11,12)13/h3-9,12H,2,10-11,13-14H2,1H3;2-8,11H,9-10,12-13H2,1H3,(H-,28,30,35,37);1-8H,9H2,(H,18,19)(H,20,21);14H,2-5H2,1H3/p+2
• InChIKey: WDKDGYCYHKDTJB-UHFFFAOYSA-P
• XLogP: 8.39
• TPSA: 351.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.46
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one?

The IUPAC name of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one (CID 159081425) is N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one.

What is the SMILES notation for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one?

The canonical SMILES for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one is CCC(=O)c1nc(C(F)(F)F)n2c1CNCC2.CCC(=O)n1nc(C(F)(F)F)[n+]2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2.CNC(=O)n1nc(C(F)(F)F)[n+]2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2.O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.

What is the InChIKey of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one?

The InChIKey is WDKDGYCYHKDTJB-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H21F3N6O3.C24H20F3N7O3.C16H12N2O3.C10H12F3N3O/c1-2-21(35)34-20-14-32(10-11-33(20)24(31-34)25(26,27)28)23(37)16-7-5-6-15(12-16)13-19-17-8-3-4-9-18(17)22(36)30-29-19;1-28-23(37)34-19-13-32(9-10-33(19)22(31-34)24(25,26)27)21(36)15-6-4-5-14(11-15)12-18-16-7-2-3-8-17(16)20(35)30-29-18;19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21;1-2-7(17)8-6-5-14-3-4-16(6)9(15-8)10(11,12)13/h3-9,12H,2,10-11,13-14H2,1H3;2-8,11H,9-10,12-13H2,1H3,(H-,28,30,35,37);1-8H,9H2,(H,18,19)(H,20,21);14H,2-5H2,1H3/p+2.

What are the key properties of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one?

N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one has a molecular weight of 1551.46 g/mol, XLogP of 8.39, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-carboxamide;3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;4-[[3-[1-propanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;1-[3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 159081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).