3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole

C8H11BrFN3 — CID 131153700

IUPAC3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole
SMILESCn1nc(Br)cc1CN1CC(F)C1
InChIInChI=1S/C8H11BrFN3/c1-12-7(2-8(9)11-12)5-13-3-6(10)4-13/h2,6H,3-5H2,1H3
InChIKeyAXTJKJXJZODMHO-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.34
Rot. Bonds2

About 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole

3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole (PubChem CID 131153700) has the molecular formula C8H11BrFN3 and a molecular weight of 248.10 g/mol. Its IUPAC name is 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole
PubChem CID131153700
Molecular FormulaC8H11BrFN3
Molecular Weight248.10 g/mol
Exact Mass247.01
IUPAC Name3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole
SMILESCn1nc(Br)cc1CN1CC(F)C1
InChIInChI=1S/C8H11BrFN3/c1-12-7(2-8(9)11-12)5-13-3-6(10)4-13/h2,6H,3-5H2,1H3
InChIKeyAXTJKJXJZODMHO-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 131002740
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
N-[(3-bromo-1-methylpyrazol-5-yl)methyl]cyclopropanamine
CID 131176759
5-[(3-fluoroazetidin-1-yl)methyl]-1,4-dimethylpyrazole
CID 130636634
5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 80676862
4-[(3-fluoroazetidin-1-yl)methyl]-1-methyltriazole
CID 131101712
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
1-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperidin-3-amine
CID 79992666
(3R)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301883
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679649
3-bromo-1-methyl-5-(trifluoromethyl)pyrazole
CID 105486135

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole?
The IUPAC name of 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole (CID 131153700) is 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole?
The canonical SMILES for 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole is Cn1nc(Br)cc1CN1CC(F)C1.
What is the InChIKey of 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole?
The InChIKey is AXTJKJXJZODMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrFN3/c1-12-7(2-8(9)11-12)5-13-3-6(10)4-13/h2,6H,3-5H2,1H3.
What are the key properties of 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole?
3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole has a molecular weight of 248.10 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-fluoroazetidin-1-yl)methyl]-1-methylpyrazole is sourced from PubChem (CID 131153700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).