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

C9H11BrF2N2O — CID 146598300

IUPAC4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole
SMILESFC(F)c1nn(C2CCOCC2)cc1Br
InChIInChI=1S/C9H11BrF2N2O/c10-7-5-14(13-8(7)9(11)12)6-1-3-15-4-2-6/h5-6,9H,1-4H2
InChIKeyFVRZLCWMJQIHOH-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.93
Rot. Bonds2

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

4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole (PubChem CID 146598300) has the molecular formula C9H11BrF2N2O and a molecular weight of 281.10 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole
PubChem CID146598300
Molecular FormulaC9H11BrF2N2O
Molecular Weight281.10 g/mol
Exact Mass280.00
IUPAC Name4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole
SMILESFC(F)c1nn(C2CCOCC2)cc1Br
InChIInChI=1S/C9H11BrF2N2O/c10-7-5-14(13-8(7)9(11)12)6-1-3-15-4-2-6/h5-6,9H,1-4H2
InChIKeyFVRZLCWMJQIHOH-UHFFFAOYSA-N
XLogP2.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.93
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-(oxan-4-yl)pyrazole?
The IUPAC name of 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole (CID 146598300) is 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole is FC(F)c1nn(C2CCOCC2)cc1Br.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole?
The InChIKey is FVRZLCWMJQIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2O/c10-7-5-14(13-8(7)9(11)12)6-1-3-15-4-2-6/h5-6,9H,1-4H2.
What are the key properties of 4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole?
4-bromo-3-(difluoromethyl)-1-(oxan-4-yl)pyrazole has a molecular weight of 281.10 g/mol, XLogP of 2.93, 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-(oxan-4-yl)pyrazole is sourced from PubChem (CID 146598300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).