tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate

C14H22BrN3O3 — CID 114636484

IUPACtert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)n1ncc(Br)c1C1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22BrN3O3/c1-9(2)18-11(10(15)6-16-18)14(20)7-17(8-14)12(19)21-13(3,4)5/h6,9,20H,7-8H2,1-5H3
InChIKeyDBKWLGKUEZLVCO-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 114636484) has the molecular formula C14H22BrN3O3 and a molecular weight of 360.25 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
PubChem CID114636484
Molecular FormulaC14H22BrN3O3
Molecular Weight360.25 g/mol
Exact Mass359.08
IUPAC Nametert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)n1ncc(Br)c1C1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22BrN3O3/c1-9(2)18-11(10(15)6-16-18)14(20)7-17(8-14)12(19)21-13(3,4)5/h6,9,20H,7-8H2,1-5H3
InChIKeyDBKWLGKUEZLVCO-UHFFFAOYSA-N
XLogP2.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
CID 131123184
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tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 3-(3-amino-4-bromopyrazol-1-yl)-3-(isocyanomethyl)azetidine-1-carboxylate
CID 164804836
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-ethylcyclohexan-1-ol
CID 114635903
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 86729207
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 3-hydroxy-3-quinolin-3-ylazetidine-1-carboxylate
CID 103695996
tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
CID 104890831
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate (CID 114636484) is tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate is CC(C)n1ncc(Br)c1C1(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is DBKWLGKUEZLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3/c1-9(2)18-11(10(15)6-16-18)14(20)7-17(8-14)12(19)21-13(3,4)5/h6,9,20H,7-8H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 360.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 114636484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).