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

C21H23BrF3N5O2S — CID 6734972

IUPAC7-[4-(4-bromophenyl)sulfonylpiperazin-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)c4ccc(Br)cc4)CC3)n2n1
InChIInChI=1S/C21H23BrF3N5O2S/c1-20(2,3)16-12-18-26-17(21(23,24)25)13-19(30(18)27-16)28-8-10-29(11-9-28)33(31,32)15-6-4-14(22)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIDZYANDENUKIQB-UHFFFAOYSA-N
MW546.41 g/mol
LogP4.32
Rot. Bonds3

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

7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 6734972) has the molecular formula C21H23BrF3N5O2S and a molecular weight of 546.41 g/mol. Its IUPAC name is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID6734972
Molecular FormulaC21H23BrF3N5O2S
Molecular Weight546.41 g/mol
Exact Mass545.07
IUPAC Name7-[4-(4-bromophenyl)sulfonylpiperazin-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)c4ccc(Br)cc4)CC3)n2n1
InChIInChI=1S/C21H23BrF3N5O2S/c1-20(2,3)16-12-18-26-17(21(23,24)25)13-19(30(18)27-16)28-8-10-29(11-9-28)33(31,32)15-6-4-14(22)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyIDZYANDENUKIQB-UHFFFAOYSA-N
XLogP4.32
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 6734972) is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(4-bromophenyl)sulfonylpiperazin-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)c4ccc(Br)cc4)CC3)n2n1.
What is the InChIKey of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IDZYANDENUKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N5O2S/c1-20(2,3)16-12-18-26-17(21(23,24)25)13-19(30(18)27-16)28-8-10-29(11-9-28)33(31,32)15-6-4-14(22)5-7-15/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 546.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 6734972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).