4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole

C7H7BrF2N2O — CID 156819172

IUPAC4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole
SMILESFC(F)c1nn(C2COC2)cc1Br
InChIInChI=1S/C7H7BrF2N2O/c8-5-1-12(4-2-13-3-4)11-6(5)7(9)10/h1,4,7H,2-3H2
InChIKeyKDFHEWZHAVQCIK-UHFFFAOYSA-N
MW253.05 g/mol
LogP2.15
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole

4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole (PubChem CID 156819172) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole
PubChem CID156819172
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole
SMILESFC(F)c1nn(C2COC2)cc1Br
InChIInChI=1S/C7H7BrF2N2O/c8-5-1-12(4-2-13-3-4)11-6(5)7(9)10/h1,4,7H,2-3H2
InChIKeyKDFHEWZHAVQCIK-UHFFFAOYSA-N
XLogP2.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole?
The IUPAC name of 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole (CID 156819172) is 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole is FC(F)c1nn(C2COC2)cc1Br.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole?
The InChIKey is KDFHEWZHAVQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c8-5-1-12(4-2-13-3-4)11-6(5)7(9)10/h1,4,7H,2-3H2.
What are the key properties of 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole?
4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole has a molecular weight of 253.05 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole is sourced from PubChem (CID 156819172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).