dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

C22H19Cl2N3O6 — CID 16531577

IUPACdimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3ncc(Cl)c(Cl)c3=O)c2C)c1
InChIInChI=1S/C22H19Cl2N3O6/c1-11-5-16(18(28)10-26-20(29)19(24)17(23)9-25-26)12(2)27(11)15-7-13(21(30)32-3)6-14(8-15)22(31)33-4/h5-9H,10H2,1-4H3
InChIKeyKRDFGPVSWJOBJC-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.41
Rot. Bonds6

About dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 16531577) has the molecular formula C22H19Cl2N3O6 and a molecular weight of 492.32 g/mol. Its IUPAC name is dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID16531577
Molecular FormulaC22H19Cl2N3O6
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Namedimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3ncc(Cl)c(Cl)c3=O)c2C)c1
InChIInChI=1S/C22H19Cl2N3O6/c1-11-5-16(18(28)10-26-20(29)19(24)17(23)9-25-26)12(2)27(11)15-7-13(21(30)32-3)6-14(8-15)22(31)33-4/h5-9H,10H2,1-4H3
InChIKeyKRDFGPVSWJOBJC-UHFFFAOYSA-N
XLogP3.41
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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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
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8861949
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 9249474
dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18291646
4,5-dichloro-2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7628617
4,5-dichloro-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridazin-3-one
CID 166162766
dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 30549627
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
4,5-dichloro-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7544095

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (CID 16531577) is dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)Cn3ncc(Cl)c(Cl)c3=O)c2C)c1.
What is the InChIKey of dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is KRDFGPVSWJOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O6/c1-11-5-16(18(28)10-26-20(29)19(24)17(23)9-25-26)12(2)27(11)15-7-13(21(30)32-3)6-14(8-15)22(31)33-4/h5-9H,10H2,1-4H3.
What are the key properties of dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 492.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16531577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).