[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

C20H17Cl2N3O4 — CID 55998812

IUPAC[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4/c1-11-6-16(12(2)25(11)15-8-13(21)7-14(22)9-15)18(26)10-29-20(28)17-4-5-19(27)24(3)23-17/h4-9H,10H2,1-3H3
InChIKeyGTBCLKYZKYIEQR-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.53
Rot. Bonds5

About [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate

[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55998812) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55998812
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O4/c1-11-6-16(12(2)25(11)15-8-13(21)7-14(22)9-15)18(26)10-29-20(28)17-4-5-19(27)24(3)23-17/h4-9H,10H2,1-3H3
InChIKeyGTBCLKYZKYIEQR-UHFFFAOYSA-N
XLogP3.53
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734951
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763494
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776710
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693471
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776708
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449682
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55998812) is [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(=O)n(C)n2)c(C)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is GTBCLKYZKYIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c1-11-6-16(12(2)25(11)15-8-13(21)7-14(22)9-15)18(26)10-29-20(28)17-4-5-19(27)24(3)23-17/h4-9H,10H2,1-3H3.
What are the key properties of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55998812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).