tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate

C14H20F3N3O2 — CID 135283938

IUPACtert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-11(5-7-19-20)10-8-9(4-6-18-10)14(15,16)17/h5,7,9-10,18H,4,6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyIOVYKMDDFLWWRB-ZJUUUORDSA-N
MW319.33 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate

tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate (PubChem CID 135283938) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
PubChem CID135283938
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-11(5-7-19-20)10-8-9(4-6-18-10)14(15,16)17/h5,7,9-10,18H,4,6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyIOVYKMDDFLWWRB-ZJUUUORDSA-N
XLogP3.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 107331187
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
methyl (2S,4R)-4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
CID 168976255
N-(3-tert-butyl-4-methylphenyl)-4-(trifluoromethyl)piperidine-2-carboxamide
CID 169075067
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 2-amino-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141407795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate (CID 135283938) is tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1.
What is the InChIKey of tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate?
The InChIKey is IOVYKMDDFLWWRB-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)20-11(5-7-19-20)10-8-9(4-6-18-10)14(15,16)17/h5,7,9-10,18H,4,6,8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate?
tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 135283938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).