tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

C13H19F3N4O2 — CID 168965805

IUPACtert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CNc2cc(C(F)(F)F)nn2C1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)18-6-8-5-17-10-4-9(13(14,15)16)19-20(10)7-8/h4,8,17H,5-7H2,1-3H3,(H,18,21)
InChIKeyDHBFHULBCAXTQJ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (PubChem CID 168965805) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
PubChem CID168965805
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CNc2cc(C(F)(F)F)nn2C1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)18-6-8-5-17-10-4-9(13(14,15)16)19-20(10)7-8/h4,8,17H,5-7H2,1-3H3,(H,18,21)
InChIKeyDHBFHULBCAXTQJ-UHFFFAOYSA-N
XLogP2.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (CID 168965805) is tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CNc2cc(C(F)(F)F)nn2C1.
What is the InChIKey of tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The InChIKey is DHBFHULBCAXTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)18-6-8-5-17-10-4-9(13(14,15)16)19-20(10)7-8/h4,8,17H,5-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate has a molecular weight of 320.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is sourced from PubChem (CID 168965805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).