tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C14H20F3N3O2 — CID 71226536

IUPACtert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-10(5-8-19)20-9-6-11(18-20)14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyAAESSGPGZIHFCG-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 71226536) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID71226536
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-10(5-8-19)20-9-6-11(18-20)14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyAAESSGPGZIHFCG-UHFFFAOYSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 71226536) is tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AAESSGPGZIHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-7-4-10(5-8-19)20-9-6-11(18-20)14(15,16)17/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).