4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine

C18H14N4S — CID 864620

IUPAC4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C18H14N4S/c1-3-7-14(8-4-1)12-23-18-16-11-21-22(17(16)19-13-20-18)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyGVTLJEQKZHBPAX-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.11
Rot. Bonds4

About 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine

4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 864620) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID864620
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C18H14N4S/c1-3-7-14(8-4-1)12-23-18-16-11-21-22(17(16)19-13-20-18)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyGVTLJEQKZHBPAX-UHFFFAOYSA-N
XLogP4.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine (CID 864620) is 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine is c1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is GVTLJEQKZHBPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-3-7-14(8-4-1)12-23-18-16-11-21-22(17(16)19-13-20-18)15-9-5-2-6-10-15/h1-11,13H,12H2.
What are the key properties of 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine?
4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 318.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 864620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).