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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Related Compounds

1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
US10030012, Example 79
CID 78318386
tert-butyl N-((5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)-N-methylcarbamat
CID 117810337
tert-butyl 2-(aminomethyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 129415673
tert-butyl ((1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)methyl)carbamate
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N,N-diethyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 135065447
tert-butyl 2-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 168267499
Ethyl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 132460238
tert-butyl N-[[2-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]carbamate
CID 68057817
tert-Butyl (1-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methylcarbamate
CID 69906290

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).