ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate

C27H28Cl2N4O4 — CID 12688605

IUPACethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCn2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(C(C)=O)c2=O)CC1
InChIInChI=1S/C27H28Cl2N4O4/c1-3-37-27(36)32-15-12-31(13-16-32)14-17-33-26(35)23(18(2)34)24(19-4-8-21(28)9-5-19)25(30-33)20-6-10-22(29)11-7-20/h4-11H,3,12-17H2,1-2H3
InChIKeyKYJQCBNYLIOWAX-UHFFFAOYSA-N
MW543.45 g/mol
LogP4.86
Rot. Bonds7

About ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate

ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 12688605) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID12688605
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Nameethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCn2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(C(C)=O)c2=O)CC1
InChIInChI=1S/C27H28Cl2N4O4/c1-3-37-27(36)32-15-12-31(13-16-32)14-17-33-26(35)23(18(2)34)24(19-4-8-21(28)9-5-19)25(30-33)20-6-10-22(29)11-7-20/h4-11H,3,12-17H2,1-2H3
InChIKeyKYJQCBNYLIOWAX-UHFFFAOYSA-N
XLogP4.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-acetyl-2-(2'-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one
CID 100711
ethyl 4-{[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]acetyl}piperazine-1-carboxylate
CID 3239673
4-Acetyl-5,6-bis(4-chlorophenyl)-2-[2-(propan-2-ylamino)ethyl]pyridazin-3-one
CID 336676
4-Acetyl-2-(2-aminoethyl)-5,6-bis(4-chlorophenyl)pyridazin-3-one;hydrobromide
CID 12688606
3(2H)-Pyridazinone, 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-(formyloxy)ethyl)-
CID 3061054
ethyl 4-{3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanoyl}piperazine-1-carboxylate
CID 3236650
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(1-hydroxypropan-2-yl)pyridazin-3-one
CID 336606
N-{2-[5-Acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]ethyl}acetamide
CID 336672
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 336675
Ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate
CID 12688592
4-Acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one
CID 12688593
2-(2'-Dimethylaminoethyl)-4-Acetyl-5,6-Bis(p-Chlorophenyl)-2H-Pyridazin-3-One
CID 12688600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate (CID 12688605) is ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCn2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(C(C)=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is KYJQCBNYLIOWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-3-37-27(36)32-15-12-31(13-16-32)14-17-33-26(35)23(18(2)34)24(19-4-8-21(28)9-5-19)25(30-33)20-6-10-22(29)11-7-20/h4-11H,3,12-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 543.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 12688605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).