7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C21H24F3N5O2S — CID 2822763

IUPAC7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2n1
InChIInChI=1S/C21H24F3N5O2S/c1-20(2,3)16-13-18-25-17(21(22,23)24)14-19(29(18)26-16)27-9-11-28(12-10-27)32(30,31)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyYMPHYYSNMZZJEH-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.56
Rot. Bonds3

About 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2822763) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2822763
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2n1
InChIInChI=1S/C21H24F3N5O2S/c1-20(2,3)16-13-18-25-17(21(22,23)24)14-19(29(18)26-16)27-9-11-28(12-10-27)32(30,31)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyYMPHYYSNMZZJEH-UHFFFAOYSA-N
XLogP3.56
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2822763) is 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2n1.
What is the InChIKey of 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is YMPHYYSNMZZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-20(2,3)16-13-18-25-17(21(22,23)24)14-19(29(18)26-16)27-9-11-28(12-10-27)32(30,31)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 467.52 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(benzenesulfonyl)piperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2822763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).