tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate

C11H16BrN3O2 — CID 155820250

IUPACtert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(Br)n2)C1
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-9(12)13-15/h4-5,8H,6-7H2,1-3H3
InChIKeyHWJOZOFHQIYSDQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate (PubChem CID 155820250) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate
PubChem CID155820250
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(Br)n2)C1
InChIInChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-9(12)13-15/h4-5,8H,6-7H2,1-3H3
InChIKeyHWJOZOFHQIYSDQ-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 50986398
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68523095
tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate
CID 71259277
tert-Butyl 3-bromo-1H-pyrazole-1-carboxylate
CID 118988885
1-(1-Boc-3-azetidinyl)-5-bromopyrazole
CID 156027988
tert-butyl 3-(3-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 165676998
tert-butyl 3-(5-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 165803837
Trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide
CID 167740537
tert-butyl N-[2-(3-bromopyrazol-1-yl)ethyl]carbamate
CID 177797912
tert-Butyl 3-(1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 53412043
tert-butyl 3-(4-methyl-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 54594055
tert-butyl 3-[(4-bromo-1H-pyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 59599423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate (CID 155820250) is tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ccc(Br)n2)C1.
What is the InChIKey of tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate?
The InChIKey is HWJOZOFHQIYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-8(7-14)15-5-4-9(12)13-15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-bromopyrazol-1-yl)azetidine-1-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 2.44, 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-bromopyrazol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 155820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).