N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide

C21H18Cl3N5O3S — CID 135402975

About N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide

N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide (PubChem CID 135402975) has the molecular formula C21H18Cl3N5O3S and a molecular weight of 526.83 g/mol. Its IUPAC name is N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 135402975
• Molecular Formula: C21H18Cl3N5O3S
• Molecular Weight: 526.83 g/mol
• Exact Mass: 525.02
• IUPAC Name: N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide
• SMILES: CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12
• InChI: InChI=1S/C21H18Cl3N5O3S/c1-3-16-18-20(29(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)30)8-11-5-4-6-13(7-11)28-33(2,31)32/h4-7,9-10,28H,3,8H2,1-2H3,(H,25,26,30)
• InChIKey: WLWNEJQTLIBFGL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.83
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide (CID 135402975) is N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(NS(C)(=O)=O)c3)[nH]c(=O)c12.

What is the InChIKey of N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide?

The InChIKey is WLWNEJQTLIBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O3S/c1-3-16-18-20(29(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)30)8-11-5-4-6-13(7-11)28-33(2,31)32/h4-7,9-10,28H,3,8H2,1-2H3,(H,25,26,30).

What are the key properties of N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide?

N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 526.83 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 135402975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).