4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole

C16H20BrFN2 — CID 59281240

IUPAC4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCCC(CC)Cn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H20BrFN2/c1-4-12(5-2)10-20-16(15(17)11(3)19-20)13-6-8-14(18)9-7-13/h6-9,12H,4-5,10H2,1-3H3
InChIKeyIGXVIFUSBCDFOX-UHFFFAOYSA-N
MW339.25 g/mol
LogP5.20
Rot. Bonds5

About 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole

4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole (PubChem CID 59281240) has the molecular formula C16H20BrFN2 and a molecular weight of 339.25 g/mol. Its IUPAC name is 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole
PubChem CID59281240
Molecular FormulaC16H20BrFN2
Molecular Weight339.25 g/mol
Exact Mass338.08
IUPAC Name4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole
SMILESCCC(CC)Cn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H20BrFN2/c1-4-12(5-2)10-20-16(15(17)11(3)19-20)13-6-8-14(18)9-7-13/h6-9,12H,4-5,10H2,1-3H3
InChIKeyIGXVIFUSBCDFOX-UHFFFAOYSA-N
XLogP5.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The IUPAC name of 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole (CID 59281240) is 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole is CCC(CC)Cn1nc(C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole?
The InChIKey is IGXVIFUSBCDFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2/c1-4-12(5-2)10-20-16(15(17)11(3)19-20)13-6-8-14(18)9-7-13/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole?
4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole has a molecular weight of 339.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-ethylbutyl)-5-(4-fluorophenyl)-3-methylpyrazole is sourced from PubChem (CID 59281240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).