ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

C21H18BrN3O4 — CID 41376414

IUPACethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C21H18BrN3O4/c1-2-29-21(28)15-5-9-17(10-6-15)23-19(26)13-25-20(27)12-11-18(24-25)14-3-7-16(22)8-4-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyPSHVXXNXRBNKAD-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.49
Rot. Bonds6

About ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 41376414) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
PubChem CID41376414
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Nameethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C21H18BrN3O4/c1-2-29-21(28)15-5-9-17(10-6-15)23-19(26)13-25-20(27)12-11-18(24-25)14-3-7-16(22)8-4-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyPSHVXXNXRBNKAD-UHFFFAOYSA-N
XLogP3.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7660081
ethyl 4-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376352
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7671956
N-(4-bromo-3-methylphenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051100
N-(4-acetylphenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663125
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzamide
CID 51049093
N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051137
N-(4-chlorophenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663387
4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzamide
CID 51044126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (CID 41376414) is ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The InChIKey is PSHVXXNXRBNKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-2-29-21(28)15-5-9-17(10-6-15)23-19(26)13-25-20(27)12-11-18(24-25)14-3-7-16(22)8-4-14/h3-12H,2,13H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 456.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41376414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).