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

C16H23BrF3N3O2 — CID 155376176

IUPACtert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1Br
InChIInChI=1S/C16H23BrF3N3O2/c1-10-12(17)13(16(18,19)20)23(21-10)9-11-6-5-7-22(8-11)14(24)25-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyLARVQVOZCRZNQM-UHFFFAOYSA-N
MW426.28 g/mol
LogP4.62
Rot. Bonds2

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

tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 155376176) has the molecular formula C16H23BrF3N3O2 and a molecular weight of 426.28 g/mol. Its IUPAC name is tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID155376176
Molecular FormulaC16H23BrF3N3O2
Molecular Weight426.28 g/mol
Exact Mass425.09
IUPAC Nametert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1Br
InChIInChI=1S/C16H23BrF3N3O2/c1-10-12(17)13(16(18,19)20)23(21-10)9-11-6-5-7-22(8-11)14(24)25-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyLARVQVOZCRZNQM-UHFFFAOYSA-N
XLogP4.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057054
tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
CID 101211732
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 155376176) is tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is Cc1nn(CC2CCCN(C(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1Br.
What is the InChIKey of tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LARVQVOZCRZNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N3O2/c1-10-12(17)13(16(18,19)20)23(21-10)9-11-6-5-7-22(8-11)14(24)25-15(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).