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

C14H19BrF3N3O2 — CID 178042967

IUPACtert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H19BrF3N3O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(16,17)18)8-11(15)19-21/h8-9H,4-7H2,1-3H3
InChIKeyOVTOSJGIUDWJDW-UHFFFAOYSA-N
MW398.22 g/mol
LogP4.24
Rot. Bonds1

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

tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 178042967) has the molecular formula C14H19BrF3N3O2 and a molecular weight of 398.22 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID178042967
Molecular FormulaC14H19BrF3N3O2
Molecular Weight398.22 g/mol
Exact Mass397.06
IUPAC Nametert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H19BrF3N3O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(16,17)18)8-11(15)19-21/h8-9H,4-7H2,1-3H3
InChIKeyOVTOSJGIUDWJDW-UHFFFAOYSA-N
XLogP4.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-bromo-6,7-dihydropyrazolo[1,5-A]pyrazine-5(4H)-carboxylate
CID 71090280
tert-Butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68317862
tert-Butyl 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 71226536
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-Butyl 4-(4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 75464923
tert-butyl (3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 124616177
Tert-butyl 3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 141246124
Tert-butyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 144510726
Tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
Tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376216
Tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
Tert-butyl 4-(3-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
CID 163425669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 178042967) is tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OVTOSJGIUDWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-10(14(16,17)18)8-11(15)19-21/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 398.22 g/mol, XLogP of 4.24, 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-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178042967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).