methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate

C19H12BrF3N2O3 — CID 11503374

IUPACmethyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2ccc(Br)c(-c3ccccc3C(F)(F)F)c2)n1
InChIInChI=1S/C19H12BrF3N2O3/c1-28-18(27)15-9-24-17(26)16(25-15)10-6-7-14(20)12(8-10)11-4-2-3-5-13(11)19(21,22)23/h2-9H,1H3,(H,24,26)
InChIKeyFHHGJDGIIIMMCK-UHFFFAOYSA-N
MW453.21 g/mol
LogP4.67
Rot. Bonds3

About methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate

methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate (PubChem CID 11503374) has the molecular formula C19H12BrF3N2O3 and a molecular weight of 453.21 g/mol. Its IUPAC name is methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate
PubChem CID11503374
Molecular FormulaC19H12BrF3N2O3
Molecular Weight453.21 g/mol
Exact Mass452.00
IUPAC Namemethyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2ccc(Br)c(-c3ccccc3C(F)(F)F)c2)n1
InChIInChI=1S/C19H12BrF3N2O3/c1-28-18(27)15-9-24-17(26)16(25-15)10-6-7-14(20)12(8-10)11-4-2-3-5-13(11)19(21,22)23/h2-9H,1H3,(H,24,26)
InChIKeyFHHGJDGIIIMMCK-UHFFFAOYSA-N
XLogP4.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate?
The IUPAC name of methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate (CID 11503374) is methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate?
The canonical SMILES for methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(-c2ccc(Br)c(-c3ccccc3C(F)(F)F)c2)n1.
What is the InChIKey of methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate?
The InChIKey is FHHGJDGIIIMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O3/c1-28-18(27)15-9-24-17(26)16(25-15)10-6-7-14(20)12(8-10)11-4-2-3-5-13(11)19(21,22)23/h2-9H,1H3,(H,24,26).
What are the key properties of methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate?
methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate has a molecular weight of 453.21 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-bromo-3-[2-(trifluoromethyl)phenyl]phenyl]-6-oxo-1H-pyrazine-3-carboxylate is sourced from PubChem (CID 11503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).