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

C17H24F3N3O4 — CID 59843183

IUPACtert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24F3N3O4/c1-5-26-14(24)12-10-13(17(18,19)20)21-23(12)11-6-8-22(9-7-11)15(25)27-16(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMVRCSOZKRKVWQL-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.65
Rot. Bonds3

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

tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59843183) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59843183
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24F3N3O4/c1-5-26-14(24)12-10-13(17(18,19)20)21-23(12)11-6-8-22(9-7-11)15(25)27-16(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMVRCSOZKRKVWQL-UHFFFAOYSA-N
XLogP3.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 59843183) is tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MVRCSOZKRKVWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-5-26-14(24)12-10-13(17(18,19)20)21-23(12)11-6-8-22(9-7-11)15(25)27-16(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59843183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).