methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate

C13H19ClN2O3 — CID 168984522

IUPACmethyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(C)c(C)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-7(2)6-10(13(18)19-5)16-12(17)9(4)8(3)11(14)15-16/h7,10H,6H2,1-5H3/t10-/m0/s1
InChIKeyPCLIPOPVYLIBJC-JTQLQIEISA-N
MW286.76 g/mol
LogP2.27
Rot. Bonds4

About methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate

methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 168984522) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID168984522
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(Cl)c(C)c(C)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-7(2)6-10(13(18)19-5)16-12(17)9(4)8(3)11(14)15-16/h7,10H,6H2,1-5H3/t10-/m0/s1
InChIKeyPCLIPOPVYLIBJC-JTQLQIEISA-N
XLogP2.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.27
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-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 168984522) is methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(Cl)c(C)c(C)c1=O.
What is the InChIKey of methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is PCLIPOPVYLIBJC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-7(2)6-10(13(18)19-5)16-12(17)9(4)8(3)11(14)15-16/h7,10H,6H2,1-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl (2S)-2-(3-chloro-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 286.76 g/mol, XLogP of 2.27, 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-4,5-dimethyl-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 168984522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).