1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine

C15H14N4S — CID 16729519

IUPAC1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKeyBFZJIJHLVIDJBA-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.15
Rot. Bonds5

About 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine

1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729519) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
PubChem CID16729519
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H14N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKeyBFZJIJHLVIDJBA-UHFFFAOYSA-N
XLogP3.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine (CID 16729519) is 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine is C=CCSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The InChIKey is BFZJIJHLVIDJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2.
What are the key properties of 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine?
1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine has a molecular weight of 282.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-prop-2-enylsulfanylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).