3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine

C22H21N3S — CID 166824919

IUPAC3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCCc1ccc(-c2cnc3c(-c4cccc(SC)c4)cnn3c2)cc1
InChIInChI=1S/C22H21N3S/c1-3-5-16-8-10-17(11-9-16)19-13-23-22-21(14-24-25(22)15-19)18-6-4-7-20(12-18)26-2/h4,6-15H,3,5H2,1-2H3
InChIKeyINEWIWBFISBVMZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.74
Rot. Bonds5

About 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine

3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 166824919) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID166824919
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCCc1ccc(-c2cnc3c(-c4cccc(SC)c4)cnn3c2)cc1
InChIInChI=1S/C22H21N3S/c1-3-5-16-8-10-17(11-9-16)19-13-23-22-21(14-24-25(22)15-19)18-6-4-7-20(12-18)26-2/h4,6-15H,3,5H2,1-2H3
InChIKeyINEWIWBFISBVMZ-UHFFFAOYSA-N
XLogP5.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine (CID 166824919) is 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine is CCCc1ccc(-c2cnc3c(-c4cccc(SC)c4)cnn3c2)cc1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is INEWIWBFISBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-3-5-16-8-10-17(11-9-16)19-13-23-22-21(14-24-25(22)15-19)18-6-4-7-20(12-18)26-2/h4,6-15H,3,5H2,1-2H3.
What are the key properties of 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine?
3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 359.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-6-(4-propylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166824919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).