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

C17H11ClN4S — CID 59834340

IUPAC3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12
InChIInChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22)
InChIKeyZKKZPXNWCIHFMB-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.82
Rot. Bonds3

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

3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834340) has the molecular formula C17H11ClN4S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834340
Molecular FormulaC17H11ClN4S
Molecular Weight338.82 g/mol
Exact Mass338.04
IUPAC Name3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12
InChIInChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22)
InChIKeyZKKZPXNWCIHFMB-UHFFFAOYSA-N
XLogP4.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 59834340) is 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is Clc1ccccc1-c1[nH]nc2nc(Sc3ccccc3)ncc12.
What is the InChIKey of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ZKKZPXNWCIHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S/c18-14-9-5-4-8-12(14)15-13-10-19-17(20-16(13)22-21-15)23-11-6-2-1-3-7-11/h1-10H,(H,19,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 338.82 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-phenylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).