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

C14H8ClF5N4S — CID 155714893

IUPAC1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12
InChIInChI=1S/C14H8ClF5N4S/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)
InChIKeyRVARIZYBUFJTGX-UHFFFAOYSA-N
MW394.76 g/mol
LogP5.09
Rot. Bonds2

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

1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714893) has the molecular formula C14H8ClF5N4S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714893
Molecular FormulaC14H8ClF5N4S
Molecular Weight394.76 g/mol
Exact Mass394.01
IUPAC Name1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12
InChIInChI=1S/C14H8ClF5N4S/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)
InChIKeyRVARIZYBUFJTGX-UHFFFAOYSA-N
XLogP5.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.76
LogP ≤ 55.09
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-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 1810630
N-(3-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347854
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135521595
2-(3-chlorophenyl)-5-methyl-N-phenylpyrazol-3-amine
CID 2356925
N-(4-chlorophenyl)-5-methyl-2-phenylpyrazol-3-amine
CID 2400956
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
CID 11036423
N-(3-chlorophenyl)-2-(1,1-difluoropropyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53392705
N-(3-chloro-4-fluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-4-methylpyridazin-3-amine
CID 166633436
2-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methylpyrazol-3-amine
CID 2408836
1-Phenyl-3-methyl-6-trifluoromethyl-pyrazolo(3,4-d)pyrimidine-4(5H)thione
CID 135783052
1-(3,4-dichlorophenyl)-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136240025
3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136240026

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714893) is 1-(3-chlorophenyl)-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-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)(F)C(F)(F)F)nc(=S)c12.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is RVARIZYBUFJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5N4S/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-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 394.76 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).