4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole

C13H20BrF3N2 — CID 146201015

IUPAC4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C13H20BrF3N2/c1-4-5-6-7-8-9(2)11-10(14)12(13(15,16)17)19(3)18-11/h9H,4-8H2,1-3H3
InChIKeyIJJJDGDGOQOLQO-UHFFFAOYSA-N
MW341.22 g/mol
LogP5.28
Rot. Bonds6

About 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole

4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 146201015) has the molecular formula C13H20BrF3N2 and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID146201015
Molecular FormulaC13H20BrF3N2
Molecular Weight341.22 g/mol
Exact Mass340.08
IUPAC Name4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C13H20BrF3N2/c1-4-5-6-7-8-9(2)11-10(14)12(13(15,16)17)19(3)18-11/h9H,4-8H2,1-3H3
InChIKeyIJJJDGDGOQOLQO-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.22
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole (CID 146201015) is 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole is CCCCCCC(C)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is IJJJDGDGOQOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF3N2/c1-4-5-6-7-8-9(2)11-10(14)12(13(15,16)17)19(3)18-11/h9H,4-8H2,1-3H3.
What are the key properties of 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole?
4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 341.22 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-octan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146201015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).