1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C13H8ClF3N4S — CID 155714925

IUPAC1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccc(Cl)cc2)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-7(14)3-5-8/h2-5H,1H3,(H,18,19,22)
InChIKeyRQXWESAIEHOZHE-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.46
Rot. Bonds1

About 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714925) has the molecular formula C13H8ClF3N4S and a molecular weight of 344.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714925
Molecular FormulaC13H8ClF3N4S
Molecular Weight344.75 g/mol
Exact Mass344.01
IUPAC Name1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2ccc(Cl)cc2)c2[nH]c(C(F)(F)F)nc(=S)c12
InChIInChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-7(14)3-5-8/h2-5H,1H3,(H,18,19,22)
InChIKeyRQXWESAIEHOZHE-UHFFFAOYSA-N
XLogP4.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714934
1-(3-fluorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714923
3-methyl-6-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 155714917
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
6-(2-chlorophenyl)-1-(4-fluorophenyl)-5-hydroxy-3-methyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 137303541
5-chloro-3,4-dimethyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135823739
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione
CID 110208912
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 66022575
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
6-(2,4-dichlorophenyl)-1-(3,4-dichlorophenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17308101

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714925) is 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(C(F)(F)F)nc(=S)c12.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is RQXWESAIEHOZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4S/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-7(14)3-5-8/h2-5H,1H3,(H,18,19,22).
What are the key properties of 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 344.75 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).