4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one

C20H19Cl2N3O2 — CID 8861949

IUPAC4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O2/c1-12-9-16(14(3)25(12)13(2)15-7-5-4-6-8-15)18(26)11-24-20(27)19(22)17(21)10-23-24/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyAHYFDYGMZBZSNI-ZDUSSCGKSA-N
MW404.30 g/mol
LogP4.46
Rot. Bonds5

About 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 8861949) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID8861949
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O2/c1-12-9-16(14(3)25(12)13(2)15-7-5-4-6-8-15)18(26)11-24-20(27)19(22)17(21)10-23-24/h4-10,13H,11H2,1-3H3/t13-/m0/s1
InChIKeyAHYFDYGMZBZSNI-ZDUSSCGKSA-N
XLogP4.46
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-2-[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8862868
4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one
CID 8861978
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 2701052
4,5-dichloro-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyridazin-3-one
CID 8862790
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264
4,5-dichloro-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridazin-3-one
CID 166162766
dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 16531577
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
CID 139467854
4,5-dichloro-2-[(1R)-1-phenylethyl]pyridazin-3-one
CID 67981962
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one (CID 8861949) is 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one is Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@@H](C)c1ccccc1.
What is the InChIKey of 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is AHYFDYGMZBZSNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-12-9-16(14(3)25(12)13(2)15-7-5-4-6-8-15)18(26)11-24-20(27)19(22)17(21)10-23-24/h4-10,13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 404.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 8861949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).