ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate

C18H18ClN3O3 — CID 171984391

IUPACethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC(c3ccc(Cl)cc3)=NNC2=O)[nH]c1C
InChIInChI=1S/C18H18ClN3O3/c1-3-25-18(24)13-8-16(20-10(13)2)14-9-15(21-22-17(14)23)11-4-6-12(19)7-5-11/h4-8,14,20H,3,9H2,1-2H3,(H,22,23)
InChIKeyGXLYSUGBWPGTRA-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.16
Rot. Bonds4

About ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 171984391) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID171984391
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Nameethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC(c3ccc(Cl)cc3)=NNC2=O)[nH]c1C
InChIInChI=1S/C18H18ClN3O3/c1-3-25-18(24)13-8-16(20-10(13)2)14-9-15(21-22-17(14)23)11-4-6-12(19)7-5-11/h4-8,14,20H,3,9H2,1-2H3,(H,22,23)
InChIKeyGXLYSUGBWPGTRA-UHFFFAOYSA-N
XLogP3.16
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-5-[6-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-4,5-dihydro-1H-pyridazin-5-yl]-1H-pyrrole-3-carboxylate
CID 171984390
(5R)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 1484013
ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 2765443
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 46320509
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrole-4-carboxylate
CID 101371685

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate (CID 171984391) is ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C2CC(c3ccc(Cl)cc3)=NNC2=O)[nH]c1C.
What is the InChIKey of ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GXLYSUGBWPGTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-3-25-18(24)13-8-16(20-10(13)2)14-9-15(21-22-17(14)23)11-4-6-12(19)7-5-11/h4-8,14,20H,3,9H2,1-2H3,(H,22,23).
What are the key properties of ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazin-5-yl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 171984391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).