4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine

C13H6Cl3F3N4S — CID 22004634

IUPAC4-chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESCSC1=NN(C2=C1C(=NC=N2)Cl)C3=C(C=C(C=C3Cl)Cl)C(F)(F)F
InChIInChI=1S/C13H6Cl3F3N4S/c1-24-12-8-10(16)20-4-21-11(8)23(22-12)9-6(13(17,18)19)2-5(14)3-7(9)15/h2-4H,1H3
InChIKeyUZWJCYDLBUDAKH-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.80
Rot. Bonds2

About 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine

4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine (PubChem CID 22004634) has the molecular formula C13H6Cl3F3N4S and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
PubChem CID22004634
Molecular FormulaC13H6Cl3F3N4S
Molecular Weight413.60 g/mol
Exact Mass411.93
IUPAC Name4-chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESCSC1=NN(C2=C1C(=NC=N2)Cl)C3=C(C=C(C=C3Cl)Cl)C(F)(F)F
InChIInChI=1S/C13H6Cl3F3N4S/c1-24-12-8-10(16)20-4-21-11(8)23(22-12)9-6(13(17,18)19)2-5(14)3-7(9)15/h2-4H,1H3
InChIKeyUZWJCYDLBUDAKH-UHFFFAOYSA-N
XLogP5.80
TPSA68.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity461

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine (CID 22004634) is 4-chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine is CSC1=NN(C2=C1C(=NC=N2)Cl)C3=C(C=C(C=C3Cl)Cl)C(F)(F)F.
What is the InChIKey of 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The InChIKey is UZWJCYDLBUDAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4S/c1-24-12-8-10(16)20-4-21-11(8)23(22-12)9-6(13(17,18)19)2-5(14)3-7(9)15/h2-4H,1H3.
What are the key properties of 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine?
4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine has a molecular weight of 413.60 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Chloro-1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 22004634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).