4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

C15H14N4S — CID 16729529

IUPAC4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H14N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKeyHEFJXESEQWKVPW-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.30
Rot. Bonds5

About 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine

4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729529) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
PubChem CID16729529
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine
SMILESC=CCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H14N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKeyHEFJXESEQWKVPW-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine (CID 16729529) is 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is C=CCn1ncc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
The InChIKey is HEFJXESEQWKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2.
What are the key properties of 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine?
4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine has a molecular weight of 282.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).