tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H21Br2N3O2 — CID 176669945

IUPACtert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1nc(Br)cc1Br)C2
InChIInChI=1S/C15H21Br2N3O2/c1-15(2,3)22-14(21)19-9-4-5-10(19)7-11(6-9)20-13(17)8-12(16)18-20/h8-11H,4-7H2,1-3H3
InChIKeyGVZUBTDMHJUMNH-UHFFFAOYSA-N
MW435.16 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176669945) has the molecular formula C15H21Br2N3O2 and a molecular weight of 435.16 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176669945
Molecular FormulaC15H21Br2N3O2
Molecular Weight435.16 g/mol
Exact Mass433.00
IUPAC Nametert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(n1nc(Br)cc1Br)C2
InChIInChI=1S/C15H21Br2N3O2/c1-15(2,3)22-14(21)19-9-4-5-10(19)7-11(6-9)20-13(17)8-12(16)18-20/h8-11H,4-7H2,1-3H3
InChIKeyGVZUBTDMHJUMNH-UHFFFAOYSA-N
XLogP4.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68523095
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1-Boc-4-(5-bromo-1-pyrazolyl)piperidine
CID 90340998
Tert-butyl 4-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 156512513
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
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Tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate
CID 170048154
Tert-butyl 3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172533439
tert-butyl (1S,5R)-3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176254968
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 176254969
1-Boc-3-(5-bromo-1-pyrazolyl)piperidine
CID 156027997
tert-butyl (3S)-3-(5-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 170905713
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl-4,5-d2)piperidine-1-carboxylate-2,2,3,3,4,5,5,6,6-d9
CID 172403250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 176669945) is tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(n1nc(Br)cc1Br)C2.
What is the InChIKey of tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GVZUBTDMHJUMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N3O2/c1-15(2,3)22-14(21)19-9-4-5-10(19)7-11(6-9)20-13(17)8-12(16)18-20/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.16 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).