4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole

C11H13BrF6N2O — CID 102722648

IUPAC4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(CC)c(COC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C11H13BrF6N2O/c1-3-6-8(12)7(20(4-2)19-6)5-21-9(10(13,14)15)11(16,17)18/h9H,3-5H2,1-2H3
InChIKeyDBTLGRHOGYGFFC-UHFFFAOYSA-N
MW383.13 g/mol
LogP4.24
Rot. Bonds5

About 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole

4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole (PubChem CID 102722648) has the molecular formula C11H13BrF6N2O and a molecular weight of 383.13 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
PubChem CID102722648
Molecular FormulaC11H13BrF6N2O
Molecular Weight383.13 g/mol
Exact Mass382.01
IUPAC Name4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(CC)c(COC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C11H13BrF6N2O/c1-3-6-8(12)7(20(4-2)19-6)5-21-9(10(13,14)15)11(16,17)18/h9H,3-5H2,1-2H3
InChIKeyDBTLGRHOGYGFFC-UHFFFAOYSA-N
XLogP4.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
CID 66276780
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105002376
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215689
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
CID 79496348
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105109407
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
CID 83066068
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxyhexan-2-yl]hydrazine
CID 105271494
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole (CID 102722648) is 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole is CCc1nn(CC)c(COC(C(F)(F)F)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole?
The InChIKey is DBTLGRHOGYGFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF6N2O/c1-3-6-8(12)7(20(4-2)19-6)5-21-9(10(13,14)15)11(16,17)18/h9H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole?
4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole has a molecular weight of 383.13 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 102722648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).