3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C15H10F6N4OS — CID 155714917

IUPAC3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c2[nH]c(CC(F)(F)F)nc(=S)c12
InChIInChI=1S/C15H10F6N4OS/c1-7-11-12(22-10(23-13(11)27)6-14(16,17)18)25(24-7)8-3-2-4-9(5-8)26-15(19,20)21/h2-5H,6H2,1H3,(H,22,23,27)
InChIKeyUAGODJMCKRVXGJ-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.79
Rot. Bonds3

About 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione

3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714917) has the molecular formula C15H10F6N4OS and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714917
Molecular FormulaC15H10F6N4OS
Molecular Weight408.33 g/mol
Exact Mass408.05
IUPAC Name3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c2[nH]c(CC(F)(F)F)nc(=S)c12
InChIInChI=1S/C15H10F6N4OS/c1-7-11-12(22-10(23-13(11)27)6-14(16,17)18)25(24-7)8-3-2-4-9(5-8)26-15(19,20)21/h2-5H,6H2,1H3,(H,22,23,27)
InChIKeyUAGODJMCKRVXGJ-UHFFFAOYSA-N
XLogP4.79
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714917) is 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2cccc(OC(F)(F)F)c2)c2[nH]c(CC(F)(F)F)nc(=S)c12.
What is the InChIKey of 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is UAGODJMCKRVXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4OS/c1-7-11-12(22-10(23-13(11)27)6-14(16,17)18)25(24-7)8-3-2-4-9(5-8)26-15(19,20)21/h2-5H,6H2,1H3,(H,22,23,27).
What are the key properties of 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 408.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).