4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine

C19H10Cl3F3N4S — CID 9870170

IUPAC4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCSC1=NN(C2=NC=NC(=C21)C3=CC=CC=C3Cl)C4=C(C=C(C=C4Cl)C(F)(F)F)Cl
InChIInChI=1S/C19H10Cl3F3N4S/c1-30-18-14-15(10-4-2-3-5-11(10)20)26-8-27-17(14)29(28-18)16-12(21)6-9(7-13(16)22)19(23,24)25/h2-8H,1H3
InChIKeyDRJVRPHGJDLSSV-UHFFFAOYSA-N
MW489.70 g/mol
LogP7.10
Rot. Bonds3

About 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine

4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine (PubChem CID 9870170) has the molecular formula C19H10Cl3F3N4S and a molecular weight of 489.70 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine
PubChem CID9870170
Molecular FormulaC19H10Cl3F3N4S
Molecular Weight489.70 g/mol
Exact Mass487.96
IUPAC Name4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCSC1=NN(C2=NC=NC(=C21)C3=CC=CC=C3Cl)C4=C(C=C(C=C4Cl)C(F)(F)F)Cl
InChIInChI=1S/C19H10Cl3F3N4S/c1-30-18-14-15(10-4-2-3-5-11(10)20)26-8-27-17(14)29(28-18)16-12(21)6-9(7-13(16)22)19(23,24)25/h2-8H,1H3
InChIKeyDRJVRPHGJDLSSV-UHFFFAOYSA-N
XLogP7.10
TPSA68.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity592

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 70687063
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CID 44394751
CID 44394751
CID 44394752
CID 44394752
CID 2048411
CID 2048411
CID 5014971
CID 5014971
CID 22004584
CID 22004584
CID 22004595
CID 22004595
CID 22004596
CID 22004596
CID 22004618
CID 22004618
CID 22004625
CID 22004625
CID 22004634
CID 22004634

Frequently Asked Questions

What is the IUPAC name of 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine (CID 9870170) is 4-(2-chlorophenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine is CSC1=NN(C2=NC=NC(=C21)C3=CC=CC=C3Cl)C4=C(C=C(C=C4Cl)C(F)(F)F)Cl.
What is the InChIKey of 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine?
The InChIKey is DRJVRPHGJDLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3F3N4S/c1-30-18-14-15(10-4-2-3-5-11(10)20)26-8-27-17(14)29(28-18)16-12(21)6-9(7-13(16)22)19(23,24)25/h2-8H,1H3.
What are the key properties of 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine?
4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine has a molecular weight of 489.70 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-Chlorophenyl)-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-methylthiopyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 9870170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).