3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine

C17H9ClF2N4O2S — CID 59834417

IUPAC3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESO=S(=O)(c1ncc2c(-c3ccccc3Cl)[nH]nc2n1)c1ccc(F)cc1F
InChIInChI=1S/C17H9ClF2N4O2S/c18-12-4-2-1-3-10(12)15-11-8-21-17(22-16(11)24-23-15)27(25,26)14-6-5-9(19)7-13(14)20/h1-8H,(H,21,22,23,24)
InChIKeyLGDZCVDEBWWUEJ-UHFFFAOYSA-N
MW406.80 g/mol
LogP3.78
Rot. Bonds3

About 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine

3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834417) has the molecular formula C17H9ClF2N4O2S and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834417
Molecular FormulaC17H9ClF2N4O2S
Molecular Weight406.80 g/mol
Exact Mass406.01
IUPAC Name3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESO=S(=O)(c1ncc2c(-c3ccccc3Cl)[nH]nc2n1)c1ccc(F)cc1F
InChIInChI=1S/C17H9ClF2N4O2S/c18-12-4-2-1-3-10(12)15-11-8-21-17(22-16(11)24-23-15)27(25,26)14-6-5-9(19)7-13(14)20/h1-8H,(H,21,22,23,24)
InChIKeyLGDZCVDEBWWUEJ-UHFFFAOYSA-N
XLogP3.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine (CID 59834417) is 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine is O=S(=O)(c1ncc2c(-c3ccccc3Cl)[nH]nc2n1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is LGDZCVDEBWWUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N4O2S/c18-12-4-2-1-3-10(12)15-11-8-21-17(22-16(11)24-23-15)27(25,26)14-6-5-9(19)7-13(14)20/h1-8H,(H,21,22,23,24).
What are the key properties of 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine?
3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 406.80 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfonyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).