6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine

C20H12Cl3F3N4S — CID 44266555

IUPAC6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-4-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine
SMILESCC1=NC(=C2C(=N1)N(N=C2SC)C3=C(C=C(C=C3Cl)Cl)Cl)C4=CC=CC=C4C(F)(F)F
InChIInChI=1S/C20H12Cl3F3N4S/c1-9-27-16(11-5-3-4-6-12(11)20(24,25)26)15-18(28-9)30(29-19(15)31-2)17-13(22)7-10(21)8-14(17)23/h3-8H,1-2H3
InChIKeyUYHYUBLUFSCELL-UHFFFAOYSA-N
MW503.80 g/mol
LogP7.50
Rot. Bonds3

About 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine

6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 44266555) has the molecular formula C20H12Cl3F3N4S and a molecular weight of 503.80 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-4-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID44266555
Molecular FormulaC20H12Cl3F3N4S
Molecular Weight503.80 g/mol
Exact Mass501.98
IUPAC Name6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-4-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine
SMILESCC1=NC(=C2C(=N1)N(N=C2SC)C3=C(C=C(C=C3Cl)Cl)Cl)C4=CC=CC=C4C(F)(F)F
InChIInChI=1S/C20H12Cl3F3N4S/c1-9-27-16(11-5-3-4-6-12(11)20(24,25)26)15-18(28-9)30(29-19(15)31-2)17-13(22)7-10(21)8-14(17)23/h3-8H,1-2H3
InChIKeyUYHYUBLUFSCELL-UHFFFAOYSA-N
XLogP7.50
TPSA68.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity621

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.80
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 3877626
3-Methyl-1-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 2473568
1-(2-chlorophenyl)-3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 23608231
6-(4-chlorophenyl)-4-(difluoromethyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine
CID 19497736
6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
CID 29090219
6-(5-Chloro-2-thienyl)-1-(4-fluorophenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-B]pyridine
CID 29091036
6-(4-chlorophenyl)-4-(difluoromethyl)-1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
CID 29091234
4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine
CID 9870170
3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 22004584
3-[Benzyl-[3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 22004625
4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
CID 22004634
3-(4-Chlorophenyl)-2-(2,4-dichlorophenyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine
CID 44200972

Frequently Asked Questions

What is the IUPAC name of 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine (CID 44266555) is 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-4-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine is CC1=NC(=C2C(=N1)N(N=C2SC)C3=C(C=C(C=C3Cl)Cl)Cl)C4=CC=CC=C4C(F)(F)F.
What is the InChIKey of 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is UYHYUBLUFSCELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3F3N4S/c1-9-27-16(11-5-3-4-6-12(11)20(24,25)26)15-18(28-9)30(29-19(15)31-2)17-13(22)7-10(21)8-14(17)23/h3-8H,1-2H3.
What are the key properties of 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine?
6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 503.80 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Methyl-3-methylsulfanyl-1-(2,4,6-trichloro-phenyl)-4-(2-trifluoromethyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 44266555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).