tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate

C14H22Br2N3O2+ — CID 170048154

IUPACtert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CCC(n2nc(Br)cc2Br)CC1
InChIInChI=1S/C14H22Br2N3O2/c1-14(2,3)21-13(20)19(4)7-5-10(6-8-19)18-12(16)9-11(15)17-18/h9-10H,5-8H2,1-4H3/q+1
InChIKeyRJWUQNYHKMVIMN-UHFFFAOYSA-N
MW424.16 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate

tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate (PubChem CID 170048154) has the molecular formula C14H22Br2N3O2+ and a molecular weight of 424.16 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate
PubChem CID170048154
Molecular FormulaC14H22Br2N3O2+
Molecular Weight424.16 g/mol
Exact Mass422.01
IUPAC Nametert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)CCC(n2nc(Br)cc2Br)CC1
InChIInChI=1S/C14H22Br2N3O2/c1-14(2,3)21-13(20)19(4)7-5-10(6-8-19)18-12(16)9-11(15)17-18/h9-10H,5-8H2,1-4H3/q+1
InChIKeyRJWUQNYHKMVIMN-UHFFFAOYSA-N
XLogP4.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68523095
Tert-butyl 4-(3-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
CID 163425669
Tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 178042967
1-Boc-4-(5-bromo-1-pyrazolyl)piperidine
CID 90340998
Tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 156512483
Tert-butyl 4-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 156512513
Tert-butyl 6-(3,5-dibromo-1H-pyrazol-1-YL)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792198
Butyl 4-(5-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 160545181
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 168965652
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
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176669945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate (CID 170048154) is tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C)CCC(n2nc(Br)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate?
The InChIKey is RJWUQNYHKMVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2N3O2/c1-14(2,3)21-13(20)19(4)7-5-10(6-8-19)18-12(16)9-11(15)17-18/h9-10H,5-8H2,1-4H3/q+1.
What are the key properties of tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate?
tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate has a molecular weight of 424.16 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 170048154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).