3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol

C12H18BrN3O2 — CID 126901590

IUPAC3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol
SMILESOC1(CN2CC(n3cc(Br)cn3)C2)CCCOC1
InChIInChI=1S/C12H18BrN3O2/c13-10-4-14-16(5-10)11-6-15(7-11)8-12(17)2-1-3-18-9-12/h4-5,11,17H,1-3,6-9H2
InChIKeyZDDKZOXIBUKTBD-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.04
Rot. Bonds3

About 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol

3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol (PubChem CID 126901590) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol
PubChem CID126901590
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol
SMILESOC1(CN2CC(n3cc(Br)cn3)C2)CCCOC1
InChIInChI=1S/C12H18BrN3O2/c13-10-4-14-16(5-10)11-6-15(7-11)8-12(17)2-1-3-18-9-12/h4-5,11,17H,1-3,6-9H2
InChIKeyZDDKZOXIBUKTBD-UHFFFAOYSA-N
XLogP1.04
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol?
The IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol (CID 126901590) is 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol.
What is the SMILES notation for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol?
The canonical SMILES for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol is OC1(CN2CC(n3cc(Br)cn3)C2)CCCOC1.
What is the InChIKey of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol?
The InChIKey is ZDDKZOXIBUKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c13-10-4-14-16(5-10)11-6-15(7-11)8-12(17)2-1-3-18-9-12/h4-5,11,17H,1-3,6-9H2.
What are the key properties of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol?
3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol has a molecular weight of 316.20 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]oxan-3-ol is sourced from PubChem (CID 126901590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).