3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C15H12F3N3O2S — CID 71695174

IUPAC3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C15H12F3N3O2S/c1-9-8-12(15(16,17)18)21-14(19-9)13(10(2)20-21)24(22,23)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyWTMHVXAXXNBOPU-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.20
Rot. Bonds2

About 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 71695174) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID71695174
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C15H12F3N3O2S/c1-9-8-12(15(16,17)18)21-14(19-9)13(10(2)20-21)24(22,23)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyWTMHVXAXXNBOPU-UHFFFAOYSA-N
XLogP3.20
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 71695174) is 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WTMHVXAXXNBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-9-8-12(15(16,17)18)21-14(19-9)13(10(2)20-21)24(22,23)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 355.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71695174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).