tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate

C14H19BrF3N3O3 — CID 168844423

IUPACtert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C14H19BrF3N3O3/c1-13(2,3)24-12(22)20-4-5-23-9(7-20)8-21-11(15)6-10(19-21)14(16,17)18/h6,9H,4-5,7-8H2,1-3H3
InChIKeyWDNZMDKJSTUGOU-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 168844423) has the molecular formula C14H19BrF3N3O3 and a molecular weight of 414.22 g/mol. Its IUPAC name is tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID168844423
Molecular FormulaC14H19BrF3N3O3
Molecular Weight414.22 g/mol
Exact Mass413.06
IUPAC Nametert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C14H19BrF3N3O3/c1-13(2,3)24-12(22)20-4-5-23-9(7-20)8-21-11(15)6-10(19-21)14(16,17)18/h6,9H,4-5,7-8H2,1-3H3
InChIKeyWDNZMDKJSTUGOU-UHFFFAOYSA-N
XLogP3.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-bromo-6,7-dihydropyrazolo[1,5-A]pyrazine-5(4H)-carboxylate
CID 71090280
ethyl 5-bromo-3-(trifluoromethyl)-1H-pyrazole-1-acetate
CID 68745175
Tert-butyl 2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844056
2-[[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile
CID 168952650
2-[[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylic acid
CID 169722201
2-[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate
CID 174608561
Tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 178042967
Tert-butyl 4-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 178043022
Tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 178043051
Tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 156512483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 168844423) is tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is WDNZMDKJSTUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3O3/c1-13(2,3)24-12(22)20-4-5-23-9(7-20)8-21-11(15)6-10(19-21)14(16,17)18/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 414.22 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 168844423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).