4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole

C11H16BrF3N2O — CID 82787819

IUPAC4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
SMILESCCn1nc(C)c(Br)c1COCCCC(F)(F)F
InChIInChI=1S/C11H16BrF3N2O/c1-3-17-9(10(12)8(2)16-17)7-18-6-4-5-11(13,14)15/h3-7H2,1-2H3
InChIKeyLLSBTNRSQRQUAP-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.83
Rot. Bonds6

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

4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole (PubChem CID 82787819) has the molecular formula C11H16BrF3N2O and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
PubChem CID82787819
Molecular FormulaC11H16BrF3N2O
Molecular Weight329.16 g/mol
Exact Mass328.04
IUPAC Name4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
SMILESCCn1nc(C)c(Br)c1COCCCC(F)(F)F
InChIInChI=1S/C11H16BrF3N2O/c1-3-17-9(10(12)8(2)16-17)7-18-6-4-5-11(13,14)15/h3-7H2,1-2H3
InChIKeyLLSBTNRSQRQUAP-UHFFFAOYSA-N
XLogP3.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.83
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-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole (CID 82787819) is 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole is CCn1nc(C)c(Br)c1COCCCC(F)(F)F.
What is the InChIKey of 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
The InChIKey is LLSBTNRSQRQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N2O/c1-3-17-9(10(12)8(2)16-17)7-18-6-4-5-11(13,14)15/h3-7H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole?
4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole has a molecular weight of 329.16 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole is sourced from PubChem (CID 82787819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).