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

C15H12N4S — CID 16729514

IUPAC1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC#CCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H12N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h1,3-7,9,11H,8,10H2
InChIKeyOWWPTHJNJZMRKT-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.60
Rot. Bonds4

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

1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729514) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine
PubChem CID16729514
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC#CCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C15H12N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h1,3-7,9,11H,8,10H2
InChIKeyOWWPTHJNJZMRKT-UHFFFAOYSA-N
XLogP2.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine (CID 16729514) is 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine is C#CCSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine?
The InChIKey is OWWPTHJNJZMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h1,3-7,9,11H,8,10H2.
What are the key properties of 1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine?
1-benzyl-4-prop-2-ynylsulfanylpyrazolo[5,4-d]pyrimidine has a molecular weight of 280.36 g/mol, XLogP of 2.60, 4 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-ynylsulfanylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).