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

C15H21BrF3N3O2 — CID 155376177

IUPACtert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(Br)c(C(F)(F)F)nn1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)20-22(9)10-6-5-7-21(8-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyGZUAHKDYJVWQFK-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.54
Rot. Bonds1

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

tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376177) has the molecular formula C15H21BrF3N3O2 and a molecular weight of 412.25 g/mol. Its IUPAC name is tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155376177
Molecular FormulaC15H21BrF3N3O2
Molecular Weight412.25 g/mol
Exact Mass411.08
IUPAC Nametert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(Br)c(C(F)(F)F)nn1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)20-22(9)10-6-5-7-21(8-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyGZUAHKDYJVWQFK-UHFFFAOYSA-N
XLogP4.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 125453280
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155376176
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376177) is tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1c(Br)c(C(F)(F)F)nn1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GZUAHKDYJVWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3N3O2/c1-9-11(16)12(15(17,18)19)20-22(9)10-6-5-7-21(8-10)13(23)24-14(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 412.25 g/mol, XLogP of 4.54, 1 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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155376177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).