6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C21H17F2N3O2S — CID 11795989

IUPAC6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1c(CF)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIInChI=1S/C21H17F2N3O2S/c1-13-16(11-22)12-24-21-19(14-3-7-17(23)8-4-14)20(25-26(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-10,12H,11H2,1-2H3
InChIKeyDNXSHHKGXGJBMT-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.38
Rot. Bonds4

About 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 11795989) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID11795989
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1c(CF)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIInChI=1S/C21H17F2N3O2S/c1-13-16(11-22)12-24-21-19(14-3-7-17(23)8-4-14)20(25-26(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-10,12H,11H2,1-2H3
InChIKeyDNXSHHKGXGJBMT-UHFFFAOYSA-N
XLogP4.38
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 11795989) is 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is Cc1c(CF)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12.
What is the InChIKey of 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is DNXSHHKGXGJBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-13-16(11-22)12-24-21-19(14-3-7-17(23)8-4-14)20(25-26(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 413.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11795989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).