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

C11H16BrF3N2O — CID 66276780

IUPAC4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(CC)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C11H16BrF3N2O/c1-4-8-10(12)9(17(5-2)16-8)6-18-7(3)11(13,14)15/h7H,4-6H2,1-3H3
InChIKeyFDNGFIVBTKSCBF-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.70
Rot. Bonds5

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

4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (PubChem CID 66276780) has the molecular formula C11H16BrF3N2O and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
PubChem CID66276780
Molecular FormulaC11H16BrF3N2O
Molecular Weight329.16 g/mol
Exact Mass328.04
IUPAC Name4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
SMILESCCc1nn(CC)c(COC(C)C(F)(F)F)c1Br
InChIInChI=1S/C11H16BrF3N2O/c1-4-8-10(12)9(17(5-2)16-8)6-18-7(3)11(13,14)15/h7H,4-6H2,1-3H3
InChIKeyFDNGFIVBTKSCBF-UHFFFAOYSA-N
XLogP3.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
CID 102722648
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 105002376
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
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-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole
CID 107754260
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
CID 83066068

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole (CID 66276780) is 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole is CCc1nn(CC)c(COC(C)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
The InChIKey is FDNGFIVBTKSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N2O/c1-4-8-10(12)9(17(5-2)16-8)6-18-7(3)11(13,14)15/h7H,4-6H2,1-3H3.
What are the key properties of 4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole?
4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole has a molecular weight of 329.16 g/mol, XLogP of 3.70, 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-trifluoropropan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 66276780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).