methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

C12H14ClF3N2O3 — CID 168984533

IUPACmethyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14ClF3N2O3/c1-6(2)4-8(11(20)21-3)18-9(19)5-7(10(13)17-18)12(14,15)16/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyQOIJAGZFIXMZLJ-QMMMGPOBSA-N
MW326.70 g/mol
LogP2.68
Rot. Bonds4

About methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984533) has the molecular formula C12H14ClF3N2O3 and a molecular weight of 326.70 g/mol. Its IUPAC name is methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
PubChem CID168984533
Molecular FormulaC12H14ClF3N2O3
Molecular Weight326.70 g/mol
Exact Mass326.06
IUPAC Namemethyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14ClF3N2O3/c1-6(2)4-8(11(20)21-3)18-9(19)5-7(10(13)17-18)12(14,15)16/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyQOIJAGZFIXMZLJ-QMMMGPOBSA-N
XLogP2.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (CID 168984533) is methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Cl)c(C(F)(F)F)cc1=O.
What is the InChIKey of methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The InChIKey is QOIJAGZFIXMZLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClF3N2O3/c1-6(2)4-8(11(20)21-3)18-9(19)5-7(10(13)17-18)12(14,15)16/h5-6,8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate has a molecular weight of 326.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-chloro-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).