tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate

C13H18F3N3O2 — CID 166007408

IUPACtert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)18-9-4-10(5-9)19-7-8(6-17-19)13(14,15)16/h6-7,9-10H,4-5H2,1-3H3,(H,18,20)
InChIKeyBJILQRKJKTYLHO-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate

tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate (PubChem CID 166007408) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
PubChem CID166007408
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)18-9-4-10(5-9)19-7-8(6-17-19)13(14,15)16/h6-7,9-10H,4-5H2,1-3H3,(H,18,20)
InChIKeyBJILQRKJKTYLHO-UHFFFAOYSA-N
XLogP3.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate (CID 166007408) is tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(n2cc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The InChIKey is BJILQRKJKTYLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)18-9-4-10(5-9)19-7-8(6-17-19)13(14,15)16/h6-7,9-10H,4-5H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate has a molecular weight of 305.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 166007408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).