methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate

C15H22F3N3O2 — CID 134331655

IUPACmethyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)(C)C)CCN1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)12-8-11(15(16,17)18)20-21(12)9-5-6-19-10(7-9)13(22)23-4/h8-10,19H,5-7H2,1-4H3
InChIKeyGLUZIUKVGIUEEJ-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.67
Rot. Bonds2

About methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate

methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate (PubChem CID 134331655) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate
PubChem CID134331655
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Namemethyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)(C)C)CCN1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)12-8-11(15(16,17)18)20-21(12)9-5-6-19-10(7-9)13(22)23-4/h8-10,19H,5-7H2,1-4H3
InChIKeyGLUZIUKVGIUEEJ-UHFFFAOYSA-N
XLogP2.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate?
The IUPAC name of methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate (CID 134331655) is methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate is COC(=O)C1CC(n2nc(C(F)(F)F)cc2C(C)(C)C)CCN1.
What is the InChIKey of methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate?
The InChIKey is GLUZIUKVGIUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)12-8-11(15(16,17)18)20-21(12)9-5-6-19-10(7-9)13(22)23-4/h8-10,19H,5-7H2,1-4H3.
What are the key properties of methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate?
methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate is sourced from PubChem (CID 134331655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).