4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one

C20H16Cl2N2O2 — CID 12688593

IUPAC4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C20H16Cl2N2O2/c1-3-24-20(26)17(12(2)25)18(13-4-8-15(21)9-5-13)19(23-24)14-6-10-16(22)11-7-14/h4-11H,3H2,1-2H3
InChIKeyTUVOTELSDPHBHE-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.11
Rot. Bonds4

About 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one

4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one (PubChem CID 12688593) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one
PubChem CID12688593
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C20H16Cl2N2O2/c1-3-24-20(26)17(12(2)25)18(13-4-8-15(21)9-5-13)19(23-24)14-6-10-16(22)11-7-14/h4-11H,3H2,1-2H3
InChIKeyTUVOTELSDPHBHE-UHFFFAOYSA-N
XLogP5.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-(2'-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one
CID 100711
5-Acetyl-3,4-bis(4-chlorophenyl)-6(1H)-pyridazinone
CID 439087
5-chloro-2-(4-chlorobenzyl)-6-phenyl-3(2H)-pyridazinone
CID 1472475
N-butyl-2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide
CID 4422323
3-(4-chlorophenyl)-5-phenyl-1-propionyl-4,5-dihydro-1H-pyrazole
CID 2958497
3-(4-(4-chlorophenyl)-1-oxo-5,6,7,8-tetrahydro-2(1H)-phthalazinyl)propanenitrile
CID 4429279
1-[3,5-Bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25146032
1-[3-(4-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147359
N-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanamide
CID 5046316
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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one?
The IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one (CID 12688593) is 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one.
What is the SMILES notation for 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one?
The canonical SMILES for 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one is CCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O.
What is the InChIKey of 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one?
The InChIKey is TUVOTELSDPHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-3-24-20(26)17(12(2)25)18(13-4-8-15(21)9-5-13)19(23-24)14-6-10-16(22)11-7-14/h4-11H,3H2,1-2H3.
What are the key properties of 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one?
4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one has a molecular weight of 387.27 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one is sourced from PubChem (CID 12688593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).