4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole

C8H11BrFN3 — CID 170788002

IUPAC4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole
SMILESCN1CC(F)(Cn2cc(Br)cn2)C1
InChIInChI=1S/C8H11BrFN3/c1-12-4-8(10,5-12)6-13-3-7(9)2-11-13/h2-3H,4-6H2,1H3
InChIKeyQILLAMYNTQRSRT-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.30
Rot. Bonds2

About 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole

4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole (PubChem CID 170788002) has the molecular formula C8H11BrFN3 and a molecular weight of 248.10 g/mol. Its IUPAC name is 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole
PubChem CID170788002
Molecular FormulaC8H11BrFN3
Molecular Weight248.10 g/mol
Exact Mass247.01
IUPAC Name4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole
SMILESCN1CC(F)(Cn2cc(Br)cn2)C1
InChIInChI=1S/C8H11BrFN3/c1-12-4-8(10,5-12)6-13-3-7(9)2-11-13/h2-3H,4-6H2,1H3
InChIKeyQILLAMYNTQRSRT-UHFFFAOYSA-N
XLogP1.30
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole (CID 170788002) is 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole is CN1CC(F)(Cn2cc(Br)cn2)C1.
What is the InChIKey of 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole?
The InChIKey is QILLAMYNTQRSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrFN3/c1-12-4-8(10,5-12)6-13-3-7(9)2-11-13/h2-3H,4-6H2,1H3.
What are the key properties of 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole?
4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole has a molecular weight of 248.10 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-fluoro-1-methylazetidin-3-yl)methyl]pyrazole is sourced from PubChem (CID 170788002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).