2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

C21H20BrN3O3 — CID 121051159

IUPAC2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1
InChIInChI=1S/C21H20BrN3O3/c1-28-18-4-2-3-15(13-18)11-12-23-20(26)14-25-21(27)10-9-19(24-25)16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyATQLANXGDAGCHT-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.04
Rot. Bonds7

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 121051159) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
PubChem CID121051159
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1
InChIInChI=1S/C21H20BrN3O3/c1-28-18-4-2-3-15(13-18)11-12-23-20(26)14-25-21(27)10-9-19(24-25)16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyATQLANXGDAGCHT-UHFFFAOYSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121050274
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051121
2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7666380
N-[2-(4-chlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050345
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474
2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7666583
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051815
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51054627
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7664506

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (CID 121051159) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(CCNC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is ATQLANXGDAGCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-28-18-4-2-3-15(13-18)11-12-23-20(26)14-25-21(27)10-9-19(24-25)16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,26).
What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 442.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 121051159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).