ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate

C19H21BrN4O4 — CID 41376301

IUPACethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)CC1
InChIInChI=1S/C19H21BrN4O4/c1-2-28-19(27)23-10-8-22(9-11-23)18(26)13-24-17(25)7-6-16(21-24)14-4-3-5-15(20)12-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyXSWHZHHCXZYIDP-UHFFFAOYSA-N
MW449.31 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 41376301) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID41376301
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Nameethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)CC1
InChIInChI=1S/C19H21BrN4O4/c1-2-28-19(27)23-10-8-22(9-11-23)18(26)13-24-17(25)7-6-16(21-24)14-4-3-5-15(20)12-14/h3-7,12H,2,8-11,13H2,1H3
InChIKeyXSWHZHHCXZYIDP-UHFFFAOYSA-N
XLogP1.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7659757
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 7659740
N-butan-2-yl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 55830035
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
ethyl 2-(2-amino-2-oxoethyl)-6-(3-bromophenyl)-3-oxopyridazine-4-carboxylate
CID 100785538
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
6-(3-bromophenyl)-2-[[4-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 13235879
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
CID 3236650
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
N-benzyl-2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate (CID 41376301) is ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)CC1.
What is the InChIKey of ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is XSWHZHHCXZYIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-2-28-19(27)23-10-8-22(9-11-23)18(26)13-24-17(25)7-6-16(21-24)14-4-3-5-15(20)12-14/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 449.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41376301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).