methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate

C17H20N2O5 — CID 7659911

IUPACmethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2ccc(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C17H20N2O5/c1-5-13(17(21)24-4)19-16(20)9-7-12(18-19)11-6-8-14(22-2)15(10-11)23-3/h6-10,13H,5H2,1-4H3/t13-/m0/s1
InChIKeyYWYRFAYDGARHGM-ZDUSSCGKSA-N
MW332.36 g/mol
LogP2.05
Rot. Bonds6

About methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate

methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7659911) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7659911
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@@H](C(=O)OC)n1nc(-c2ccc(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C17H20N2O5/c1-5-13(17(21)24-4)19-16(20)9-7-12(18-19)11-6-8-14(22-2)15(10-11)23-3/h6-10,13H,5H2,1-4H3/t13-/m0/s1
InChIKeyYWYRFAYDGARHGM-ZDUSSCGKSA-N
XLogP2.05
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666078
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
methyl (2S)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7672051
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 40640795
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
ethyl (2S)-2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7666481
N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
(2R)-N-(2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623427

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate (CID 7659911) is methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate is CC[C@@H](C(=O)OC)n1nc(-c2ccc(OC)c(OC)c2)ccc1=O.
What is the InChIKey of methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is YWYRFAYDGARHGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-13(17(21)24-4)19-16(20)9-7-12(18-19)11-6-8-14(22-2)15(10-11)23-3/h6-10,13H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate?
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 332.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7659911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).