methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

C13H9BrF4N2O2 — CID 176915050

IUPACmethyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2nc(Br)cc2C(F)(F)F)c1F
InChIInChI=1S/C13H9BrF4N2O2/c1-22-12(21)8-4-2-3-7(11(8)15)6-20-9(13(16,17)18)5-10(14)19-20/h2-5H,6H2,1H3
InChIKeyLNNJJIYAYSOHJB-UHFFFAOYSA-N
MW381.12 g/mol
LogP3.64
Rot. Bonds3

About methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 176915050) has the molecular formula C13H9BrF4N2O2 and a molecular weight of 381.12 g/mol. Its IUPAC name is methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
PubChem CID176915050
Molecular FormulaC13H9BrF4N2O2
Molecular Weight381.12 g/mol
Exact Mass379.98
IUPAC Namemethyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2nc(Br)cc2C(F)(F)F)c1F
InChIInChI=1S/C13H9BrF4N2O2/c1-22-12(21)8-4-2-3-7(11(8)15)6-20-9(13(16,17)18)5-10(14)19-20/h2-5H,6H2,1H3
InChIKeyLNNJJIYAYSOHJB-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (CID 176915050) is methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2nc(Br)cc2C(F)(F)F)c1F.
What is the InChIKey of methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is LNNJJIYAYSOHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O2/c1-22-12(21)8-4-2-3-7(11(8)15)6-20-9(13(16,17)18)5-10(14)19-20/h2-5H,6H2,1H3.
What are the key properties of methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 381.12 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 176915050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).