5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C15H14F3N3OS — CID 66974913

IUPAC5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccs3)c2n1
InChIInChI=1S/C15H14F3N3OS/c1-14(2,3)9-7-10(22)21-13(19-9)11(8-5-4-6-23-8)12(20-21)15(16,17)18/h4-7,20H,1-3H3
InChIKeyJZMRTLAVUIJPNZ-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.07
Rot. Bonds1

About 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66974913) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66974913
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccs3)c2n1
InChIInChI=1S/C15H14F3N3OS/c1-14(2,3)9-7-10(22)21-13(19-9)11(8-5-4-6-23-8)12(20-21)15(16,17)18/h4-7,20H,1-3H3
InChIKeyJZMRTLAVUIJPNZ-UHFFFAOYSA-N
XLogP4.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66974913) is 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc(=O)n2[nH]c(C(F)(F)F)c(-c3cccs3)c2n1.
What is the InChIKey of 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JZMRTLAVUIJPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-14(2,3)9-7-10(22)21-13(19-9)11(8-5-4-6-23-8)12(20-21)15(16,17)18/h4-7,20H,1-3H3.
What are the key properties of 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 341.36 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).