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

C17H16F3N3S — CID 631723

IUPAC2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccccc3)n2n1
InChIInChI=1S/C17H16F3N3S/c1-16(2,3)12-9-14-21-13(17(18,19)20)10-15(23(14)22-12)24-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCZKHAEFTKLJKNO-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.20
Rot. Bonds2

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

2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 631723) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID631723
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC Name2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccccc3)n2n1
InChIInChI=1S/C17H16F3N3S/c1-16(2,3)12-9-14-21-13(17(18,19)20)10-15(23(14)22-12)24-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCZKHAEFTKLJKNO-UHFFFAOYSA-N
XLogP5.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.20
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-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 631723) is 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1cc2nc(C(F)(F)F)cc(Sc3ccccc3)n2n1.
What is the InChIKey of 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CZKHAEFTKLJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-16(2,3)12-9-14-21-13(17(18,19)20)10-15(23(14)22-12)24-11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-tert-butyl-7-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 351.40 g/mol, XLogP of 5.20, 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-phenylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 631723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).