1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C14H8F6N4S — CID 155714923

IUPAC1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(F)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12
InChIInChI=1S/C14H8F6N4S/c1-6-9-10(24(23-6)8-4-2-3-7(15)5-8)21-12(22-11(9)25)13(16,17)14(18,19)20/h2-5H,1H3,(H,21,22,25)
InChIKeyOMBGGTAKTUUIAR-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.58
Rot. Bonds2

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

1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714923) has the molecular formula C14H8F6N4S and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714923
Molecular FormulaC14H8F6N4S
Molecular Weight378.30 g/mol
Exact Mass378.04
IUPAC Name1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(F)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12
InChIInChI=1S/C14H8F6N4S/c1-6-9-10(24(23-6)8-4-2-3-7(15)5-8)21-12(22-11(9)25)13(16,17)14(18,19)20/h2-5H,1H3,(H,21,22,25)
InChIKeyOMBGGTAKTUUIAR-UHFFFAOYSA-N
XLogP4.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714925
3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714917
1-(3-fluorophenyl)-3-methyl-4-propyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135734247
1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714934
1-(3-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 170916889
1-(3-fluorophenyl)-3-methylpyrazol-4-amine
CID 83222800
1-(3-fluorophenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 84647310
[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methanol
CID 84617796
[1-(3-fluorophenyl)-5-methoxy-3-methylpyrazol-4-yl]methanamine
CID 117123859
1-(3-fluorophenyl)-3-methyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110432005
N-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 42818135
1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816869

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714923) is 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2cccc(F)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12.
What is the InChIKey of 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is OMBGGTAKTUUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4S/c1-6-9-10(24(23-6)8-4-2-3-7(15)5-8)21-12(22-11(9)25)13(16,17)14(18,19)20/h2-5H,1H3,(H,21,22,25).
What are the key properties of 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 378.30 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).