4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole

C12H15BrF2N2O2 — CID 167439890

IUPAC4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole
SMILESFC(F)c1nn(C2CCC3(CC2)OCCO3)cc1Br
InChIInChI=1S/C12H15BrF2N2O2/c13-9-7-17(16-10(9)11(14)15)8-1-3-12(4-2-8)18-5-6-19-12/h7-8,11H,1-6H2
InChIKeyCURSFNXXKLREBK-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.44
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole

4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole (PubChem CID 167439890) has the molecular formula C12H15BrF2N2O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole
PubChem CID167439890
Molecular FormulaC12H15BrF2N2O2
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Name4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole
SMILESFC(F)c1nn(C2CCC3(CC2)OCCO3)cc1Br
InChIInChI=1S/C12H15BrF2N2O2/c13-9-7-17(16-10(9)11(14)15)8-1-3-12(4-2-8)18-5-6-19-12/h7-8,11H,1-6H2
InChIKeyCURSFNXXKLREBK-UHFFFAOYSA-N
XLogP3.44
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole?
The IUPAC name of 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole (CID 167439890) is 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole is FC(F)c1nn(C2CCC3(CC2)OCCO3)cc1Br.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole?
The InChIKey is CURSFNXXKLREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2/c13-9-7-17(16-10(9)11(14)15)8-1-3-12(4-2-8)18-5-6-19-12/h7-8,11H,1-6H2.
What are the key properties of 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole?
4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole has a molecular weight of 337.16 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole is sourced from PubChem (CID 167439890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).