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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Related Compounds

3-(3-Chlorobenzene-1-sulfonyl)-5,7-dimethyl-2-(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 44155994
3-(4-Chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53322259
3-(3-Chloro-4-fluorobenzene-1-sulfonyl)-5,7-dimethyl-2-(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 53326175
2-[3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetonitrile
CID 1835517
3-(4-Chlorophenyl)-2,5-dimethyl-7-(prop-2-en-1-ylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 1835590
3-(4-Chlorophenyl)-7-(ethylsulfanyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 3549318
Pyrazolo[1,5-a]pyrimidine, 2-tert-butyl-5-trifluoromethyl-7-phenylthio-
CID 631723
2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate
CID 2822213
5-(4-Chlorophenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823308
5-(3-Chlorophenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 162653520
5-(5-Chlorothiophen-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 843879
5-Tert-butyl-2-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1282231

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).