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

C22H21FN4O2S — CID 11517462

IUPAC5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4O2S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(13-9-14)30(3,28)29)24-22(25-20)15-6-10-16(23)11-7-15/h6-13H,4-5H2,1-3H3
InChIKeySSNXJHJJIMLFET-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.19
Rot. Bonds5

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

5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine (PubChem CID 11517462) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
PubChem CID11517462
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4O2S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(13-9-14)30(3,28)29)24-22(25-20)15-6-10-16(23)11-7-15/h6-13H,4-5H2,1-3H3
InChIKeySSNXJHJJIMLFET-UHFFFAOYSA-N
XLogP4.19
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfanylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine
CID 11668307
N,5-bis(4-fluorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
CID 11509910
5-(4-fluorophenyl)-1-methyl-7-(2-phenylethynyl)-3-propylpyrazolo[4,3-d]pyrimidine
CID 11523575
5-(4-chlorophenyl)-7-(5,6-difluoro-1H-indol-3-yl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidine
CID 155729283
7-(4-fluorophenoxy)-1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidine
CID 11581315
5-(4-fluorophenyl)-7-indol-1-yl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidine
CID 11682468
5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
CID 139219210
2-[2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]ethyl]pyridine
CID 19355915
4-[5-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-propylimidazol-4-yl]pyridine
CID 18771516
2-ethyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911810
5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137159755
3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
CID 11796591

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine (CID 11517462) is 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine is CCCc1nn(C)c2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3ccc(F)cc3)nc12.
What is the InChIKey of 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
The InChIKey is SSNXJHJJIMLFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-5-18-20-21(27(2)26-18)19(14-8-12-17(13-9-14)30(3,28)29)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-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine?
5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine has a molecular weight of 424.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-methyl-7-(4-methylsulfonylphenyl)-3-propylpyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 11517462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).