tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate

C11H16F3N3O3 — CID 156696546

IUPACtert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate
SMILESCn1nc(OCC(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O3/c1-10(2,3)20-9(18)15-7-5-8(16-17(7)4)19-6-11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
InChIKeyGNSYRNQDWKJQJN-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate

tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate (PubChem CID 156696546) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate
PubChem CID156696546
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Nametert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate
SMILESCn1nc(OCC(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N3O3/c1-10(2,3)20-9(18)15-7-5-8(16-17(7)4)19-6-11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
InChIKeyGNSYRNQDWKJQJN-UHFFFAOYSA-N
XLogP2.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate (CID 156696546) is tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate is Cn1nc(OCC(F)(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate?
The InChIKey is GNSYRNQDWKJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-10(2,3)20-9(18)15-7-5-8(16-17(7)4)19-6-11(12,13)14/h5H,6H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate?
tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate has a molecular weight of 295.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]carbamate is sourced from PubChem (CID 156696546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).