3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C20H14F3N3O2S — CID 122193261

IUPAC3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)16-7-5-13(6-8-16)17-12-24-26-10-9-18(25-19(17)26)14-3-2-4-15(11-14)20(21,22)23/h2-12H,1H3
InChIKeyDRXZOEUGEVVXMA-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 122193261) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID122193261
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-29(27,28)16-7-5-13(6-8-16)17-12-24-26-10-9-18(25-19(17)26)14-3-2-4-15(11-14)20(21,22)23/h2-12H,1H3
InChIKeyDRXZOEUGEVVXMA-UHFFFAOYSA-N
XLogP4.49
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 122193261) is 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is DRXZOEUGEVVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-29(27,28)16-7-5-13(6-8-16)17-12-24-26-10-9-18(25-19(17)26)14-3-2-4-15(11-14)20(21,22)23/h2-12H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 417.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 122193261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).