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

C14H20F3N3O2 — CID 166007428

IUPACtert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCc1nn(C2CC(NC(=O)OC(C)(C)C)C2)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-8-11(14(15,16)17)7-20(19-8)10-5-9(6-10)18-12(21)22-13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,18,21)
InChIKeyGKVOXYBJPWFRTA-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate (PubChem CID 166007428) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
PubChem CID166007428
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
SMILESCc1nn(C2CC(NC(=O)OC(C)(C)C)C2)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-8-11(14(15,16)17)7-20(19-8)10-5-9(6-10)18-12(21)22-13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,18,21)
InChIKeyGKVOXYBJPWFRTA-UHFFFAOYSA-N
XLogP3.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.44
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-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate (CID 166007428) is tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate is Cc1nn(C2CC(NC(=O)OC(C)(C)C)C2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
The InChIKey is GKVOXYBJPWFRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-8-11(14(15,16)17)7-20(19-8)10-5-9(6-10)18-12(21)22-13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate?
tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate has a molecular weight of 319.33 g/mol, XLogP of 3.44, 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-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 166007428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).