4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine

C15H15N5S — CID 16729556

IUPAC4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCCSc1ncnc2c1cnn2Cc1cccnc1
InChIInChI=1S/C15H15N5S/c1-2-3-7-21-15-13-9-19-20(14(13)17-11-18-15)10-12-5-4-6-16-8-12/h2,4-6,8-9,11H,1,3,7,10H2
InChIKeyOCTQCKHSRDIUEB-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.94
Rot. Bonds6

About 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine

4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 16729556) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID16729556
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCCSc1ncnc2c1cnn2Cc1cccnc1
InChIInChI=1S/C15H15N5S/c1-2-3-7-21-15-13-9-19-20(14(13)17-11-18-15)10-12-5-4-6-16-8-12/h2,4-6,8-9,11H,1,3,7,10H2
InChIKeyOCTQCKHSRDIUEB-UHFFFAOYSA-N
XLogP2.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine (CID 16729556) is 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine is C=CCCSc1ncnc2c1cnn2Cc1cccnc1.
What is the InChIKey of 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is OCTQCKHSRDIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-2-3-7-21-15-13-9-19-20(14(13)17-11-18-15)10-12-5-4-6-16-8-12/h2,4-6,8-9,11H,1,3,7,10H2.
What are the key properties of 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 297.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).