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

C13H18F3N3O2 — CID 122633596

IUPACmethyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C
InChIInChI=1S/C13H18F3N3O2/c1-8-6-10(4-5-18(8)12(20)21-3)19-9(2)7-11(17-19)13(14,15)16/h7-8,10H,4-6H2,1-3H3
InChIKeyOLQLMOIOBQIDPQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.00
Rot. Bonds1

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

methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 122633596) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID122633596
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C
InChIInChI=1S/C13H18F3N3O2/c1-8-6-10(4-5-18(8)12(20)21-3)19-9(2)7-11(17-19)13(14,15)16/h7-8,10H,4-6H2,1-3H3
InChIKeyOLQLMOIOBQIDPQ-UHFFFAOYSA-N
XLogP3.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-1-morpholin-4-yl-ethanone
CID 673378
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
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53624049
US10030012, Example 78
CID 78318385
N,N-diethyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 135065447
Ethyl 4-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 132460238
4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}morpholine
CID 4769361
N-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-6-(trifluoromethyl)piperidin-3-yl}acetamide
CID 128989500
1-Cyclohexyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 57780195
Tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
CID 67185086

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 122633596) is methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2nc(C(F)(F)F)cc2C)CC1C.
What is the InChIKey of methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OLQLMOIOBQIDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8-6-10(4-5-18(8)12(20)21-3)19-9(2)7-11(17-19)13(14,15)16/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122633596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).