4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole

C8H9BrF2N2O — CID 156818753

IUPAC4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole
SMILESFC(F)Cc1nn(C2COC2)cc1Br
InChIInChI=1S/C8H9BrF2N2O/c9-6-2-13(5-3-14-4-5)12-7(6)1-8(10)11/h2,5,8H,1,3-4H2
InChIKeyMOLHYDZZWNHVCL-UHFFFAOYSA-N
MW267.07 g/mol
LogP2.02
Rot. Bonds3

About 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole

4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole (PubChem CID 156818753) has the molecular formula C8H9BrF2N2O and a molecular weight of 267.07 g/mol. Its IUPAC name is 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole
PubChem CID156818753
Molecular FormulaC8H9BrF2N2O
Molecular Weight267.07 g/mol
Exact Mass265.99
IUPAC Name4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole
SMILESFC(F)Cc1nn(C2COC2)cc1Br
InChIInChI=1S/C8H9BrF2N2O/c9-6-2-13(5-3-14-4-5)12-7(6)1-8(10)11/h2,5,8H,1,3-4H2
InChIKeyMOLHYDZZWNHVCL-UHFFFAOYSA-N
XLogP2.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole?
The IUPAC name of 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole (CID 156818753) is 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole is FC(F)Cc1nn(C2COC2)cc1Br.
What is the InChIKey of 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole?
The InChIKey is MOLHYDZZWNHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O/c9-6-2-13(5-3-14-4-5)12-7(6)1-8(10)11/h2,5,8H,1,3-4H2.
What are the key properties of 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole?
4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole has a molecular weight of 267.07 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-difluoroethyl)-1-(oxetan-3-yl)pyrazole is sourced from PubChem (CID 156818753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).