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

C19H21ClN4O4 — CID 3239673

IUPACethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C19H21ClN4O4/c1-2-28-19(27)23-11-9-22(10-12-23)18(26)13-24-17(25)8-7-16(21-24)14-3-5-15(20)6-4-14/h3-8H,2,9-13H2,1H3
InChIKeyBFQKPARFGMWPRS-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.86
Rot. Bonds4

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

ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 3239673) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID3239673
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Nameethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIInChI=1S/C19H21ClN4O4/c1-2-28-19(27)23-11-9-22(10-12-23)18(26)13-24-17(25)8-7-16(21-24)14-3-5-15(20)6-4-14/h3-8H,2,9-13H2,1H3
InChIKeyBFQKPARFGMWPRS-UHFFFAOYSA-N
XLogP1.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide
CID 4422323
ethyl 4-[3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanoyl]piperazine-1-carboxylate
CID 3236640
6-(4-chlorophenyl)-2-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]pyridazin-3(2H)-one
CID 4423280
Methyl (3-(4-chlorophenyl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 40488795
2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 3236867
6-(4-chlorophenyl)-2-(3-morpholin-4-yl-3-oxopropyl)pyridazin-3(2H)-one
CID 3238759
2-[3-(4-Chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-[2-(morpholin-4-YL)ethyl]acetamide
CID 4422325
Ethyl 2-[3-(4-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetate
CID 774061
ethyl 4-{3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanoyl}piperazine-1-carboxylate
CID 3236650
6-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyridazin-3(2H)-one
CID 4422501
2-(3-(4-Chlorophenyl)-6-oxopyridazin-1(6H)-yl)acetamide
CID 7659802
Ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate
CID 12688605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate (CID 3239673) is ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1.
What is the InChIKey of ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is BFQKPARFGMWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-2-28-19(27)23-11-9-22(10-12-23)18(26)13-24-17(25)8-7-16(21-24)14-3-5-15(20)6-4-14/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 1.86, 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-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3239673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).