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

C15H22F3N3O2 — CID 71226605

IUPACtert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22F3N3O2/c1-10-9-12(15(16,17)18)21(19-10)11-5-7-20(8-6-11)13(22)23-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyDOSRDVABIXWUGH-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.78
Rot. Bonds1

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

tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 71226605) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID71226605
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H22F3N3O2/c1-10-9-12(15(16,17)18)21(19-10)11-5-7-20(8-6-11)13(22)23-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyDOSRDVABIXWUGH-UHFFFAOYSA-N
XLogP3.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.78
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-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 71226605) is tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(C(F)(F)F)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DOSRDVABIXWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-9-12(15(16,17)18)21(19-10)11-5-7-20(8-6-11)13(22)23-14(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.78, 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-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71226605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).