5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine

C22H21FN4S — CID 11668307

IUPAC5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c(-c3ccc(SC)cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(28-3)13-9-14)24-22(25-20)15-6-10-16(23)11-7-15/h6-13H,4-5H2,1-3H3
InChIKeyRWDLNQZKCYPHSV-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.51
Rot. Bonds5

About 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine

5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine (PubChem CID 11668307) has the molecular formula C22H21FN4S and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
PubChem CID11668307
Molecular FormulaC22H21FN4S
Molecular Weight392.50 g/mol
Exact Mass392.15
IUPAC Name5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c(-c3ccc(SC)cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(28-3)13-9-14)24-22(25-20)15-6-10-16(23)11-7-15/h6-13H,4-5H2,1-3H3
InChIKeyRWDLNQZKCYPHSV-UHFFFAOYSA-N
XLogP5.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine (CID 11668307) is 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine is CCCc1nn(C)c2c(-c3ccc(SC)cc3)nc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The InChIKey is RWDLNQZKCYPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(28-3)13-9-14)24-22(25-20)15-6-10-16(23)11-7-15/h6-13H,4-5H2,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine has a molecular weight of 392.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 11668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).