methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate

C17H20N2O3 — CID 7672051

IUPACmethyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2cc(C)ccc2C)ccc1=O
InChIInChI=1S/C17H20N2O3/c1-5-15(17(21)22-4)19-16(20)9-8-14(18-19)13-10-11(2)6-7-12(13)3/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyGQGJAECRGNLLKL-HNNXBMFYSA-N
MW300.36 g/mol
LogP2.65
Rot. Bonds4

About methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate

methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7672051) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7672051
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2cc(C)ccc2C)ccc1=O
InChIInChI=1S/C17H20N2O3/c1-5-15(17(21)22-4)19-16(20)9-8-14(18-19)13-10-11(2)6-7-12(13)3/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyGQGJAECRGNLLKL-HNNXBMFYSA-N
XLogP2.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665828
methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 46263010
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(3-ethylphenyl)butanamide
CID 25249810
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666481
(2R)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 28623322
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
(2S)-N-(2,5-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 28623167
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate (CID 7672051) is methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate is CC[C@@H](C(=O)OC)n1nc(-c2cc(C)ccc2C)ccc1=O.
What is the InChIKey of methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is GQGJAECRGNLLKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-5-15(17(21)22-4)19-16(20)9-8-14(18-19)13-10-11(2)6-7-12(13)3/h6-10,15H,5H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate?
methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 300.36 g/mol, XLogP of 2.65, 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-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7672051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).