2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C17H15ClF3N3S — CID 2822168

IUPAC2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccc(Cl)cc3)n2n1
InChIInChI=1S/C17H15ClF3N3S/c1-16(2,3)12-8-14-22-13(17(19,20)21)9-15(24(14)23-12)25-11-6-4-10(18)5-7-11/h4-9H,1-3H3
InChIKeyYMYISZFCDYXIQG-UHFFFAOYSA-N
MW385.84 g/mol
LogP5.85
Rot. Bonds2

About 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2822168) has the molecular formula C17H15ClF3N3S and a molecular weight of 385.84 g/mol. Its IUPAC name is 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2822168
Molecular FormulaC17H15ClF3N3S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccc(Cl)cc3)n2n1
InChIInChI=1S/C17H15ClF3N3S/c1-16(2,3)12-8-14-22-13(17(19,20)21)9-15(24(14)23-12)25-11-6-4-10(18)5-7-11/h4-9H,1-3H3
InChIKeyYMYISZFCDYXIQG-UHFFFAOYSA-N
XLogP5.85
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.84
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2822168) is 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccc(Cl)cc3)n2n1.
What is the InChIKey of 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is YMYISZFCDYXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3S/c1-16(2,3)12-8-14-22-13(17(19,20)21)9-15(24(14)23-12)25-11-6-4-10(18)5-7-11/h4-9H,1-3H3.
What are the key properties of 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 385.84 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2822168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).