2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione

C15H15N3S — CID 12726144

IUPAC2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCn1ccc(=S)n2nc(-c3ccccc3)cc12
InChIInChI=1S/C15H15N3S/c1-2-9-17-10-8-15(19)18-14(17)11-13(16-18)12-6-4-3-5-7-12/h3-8,10-11H,2,9H2,1H3
InChIKeyXLXIGBHOCFXARN-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.94
Rot. Bonds3

About 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione

2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 12726144) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID12726144
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCn1ccc(=S)n2nc(-c3ccccc3)cc12
InChIInChI=1S/C15H15N3S/c1-2-9-17-10-8-15(19)18-14(17)11-13(16-18)12-6-4-3-5-7-12/h3-8,10-11H,2,9H2,1H3
InChIKeyXLXIGBHOCFXARN-UHFFFAOYSA-N
XLogP3.94
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione (CID 12726144) is 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione is CCCn1ccc(=S)n2nc(-c3ccccc3)cc12.
What is the InChIKey of 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is XLXIGBHOCFXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-9-17-10-8-15(19)18-14(17)11-13(16-18)12-6-4-3-5-7-12/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione?
2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 269.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-propylpyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 12726144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).