4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole

C12H18BrF3N2O — CID 82789838

IUPAC4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
SMILESCCc1nn(CC)c(COCCCC(F)(F)F)c1Br
InChIInChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)8-19-7-5-6-12(14,15)16/h3-8H2,1-2H3
InChIKeyUFMCYPYAAWCSBH-UHFFFAOYSA-N
MW343.19 g/mol
LogP4.09
Rot. Bonds7

About 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole

4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole (PubChem CID 82789838) has the molecular formula C12H18BrF3N2O and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
PubChem CID82789838
Molecular FormulaC12H18BrF3N2O
Molecular Weight343.19 g/mol
Exact Mass342.06
IUPAC Name4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
SMILESCCc1nn(CC)c(COCCCC(F)(F)F)c1Br
InChIInChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)8-19-7-5-6-12(14,15)16/h3-8H2,1-2H3
InChIKeyUFMCYPYAAWCSBH-UHFFFAOYSA-N
XLogP4.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole (CID 82789838) is 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole is CCc1nn(CC)c(COCCCC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The InChIKey is UFMCYPYAAWCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)8-19-7-5-6-12(14,15)16/h3-8H2,1-2H3.
What are the key properties of 4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
4-bromo-1,3-diethyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole has a molecular weight of 343.19 g/mol, XLogP of 4.09, 7 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-(4,4,4-trifluorobutoxymethyl)pyrazole is sourced from PubChem (CID 82789838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).