tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate

C14H21F3N4O3 — CID 135342033

IUPACtert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(N)c(OCC(F)(F)F)n2)C1
InChIInChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(22)19-8-4-9(5-8)21-6-10(18)11(20-21)23-7-14(15,16)17/h6,8-9H,4-5,7,18H2,1-3H3,(H,19,22)
InChIKeyFRIBVLYNIMBCRH-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate

tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate (PubChem CID 135342033) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate
PubChem CID135342033
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(N)c(OCC(F)(F)F)n2)C1
InChIInChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(22)19-8-4-9(5-8)21-6-10(18)11(20-21)23-7-14(15,16)17/h6,8-9H,4-5,7,18H2,1-3H3,(H,19,22)
InChIKeyFRIBVLYNIMBCRH-UHFFFAOYSA-N
XLogP2.63
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate (CID 135342033) is tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(n2cc(N)c(OCC(F)(F)F)n2)C1.
What is the InChIKey of tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate?
The InChIKey is FRIBVLYNIMBCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-13(2,3)24-12(22)19-8-4-9(5-8)21-6-10(18)11(20-21)23-7-14(15,16)17/h6,8-9H,4-5,7,18H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate?
tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate has a molecular weight of 350.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 135342033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).