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

C16H24F3N3O2 — CID 11588281

IUPACtert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H24F3N3O2/c1-11-9-13(22(20-11)10-16(17,18)19)12-5-7-21(8-6-12)14(23)24-15(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPMBILBRYHJAHGA-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.87
Rot. Bonds2

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

tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 11588281) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID11588281
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H24F3N3O2/c1-11-9-13(22(20-11)10-16(17,18)19)12-5-7-21(8-6-12)14(23)24-15(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPMBILBRYHJAHGA-UHFFFAOYSA-N
XLogP3.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 11588281) is tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is PMBILBRYHJAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-11-9-13(22(20-11)10-16(17,18)19)12-5-7-21(8-6-12)14(23)24-15(2,3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11588281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).