(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C20H15ClN2O5 — CID 8777354

IUPAC(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1
InChIInChI=1S/C20H15ClN2O5/c1-12-11-17(24)18(22-23(12)16-6-4-3-5-15(16)21)20(26)28-14-9-7-13(8-10-14)19(25)27-2/h3-11H,1-2H3
InChIKeyRCIXYHVWEZYKOZ-UHFFFAOYSA-N
MW398.80 g/mol
LogP3.20
Rot. Bonds4

About (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 8777354) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID8777354
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1
InChIInChI=1S/C20H15ClN2O5/c1-12-11-17(24)18(22-23(12)16-6-4-3-5-15(16)21)20(26)28-14-9-7-13(8-10-14)19(25)27-2/h3-11H,1-2H3
InChIKeyRCIXYHVWEZYKOZ-UHFFFAOYSA-N
XLogP3.20
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 18268100
1-(2-chlorophenyl)-N-(3,5-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8777407
1-(2-chlorophenyl)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxopyridazine-3-carboxamide
CID 9088728
1-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)phenyl]-4-oxopyridazine-3-carboxamide
CID 9091495
1-(2-chlorophenyl)-N-(1-methoxypropan-2-yl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 18161080
(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 56809288
1-(2-chlorophenyl)-6-methyl-N-(2-methylphenyl)-4-oxopyridazine-3-carboxamide
CID 7602453
1-(2-chlorophenyl)-N-cycloheptyl-6-methyl-4-oxopyridazine-3-carboxamide
CID 9082115
1-(2-chlorophenyl)-6-methyl-N-(4-methylpiperazin-1-yl)-4-oxopyridazine-3-carboxamide
CID 9075107
(2-methoxyphenyl) 1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 26688241
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 7603195
1-(2-chlorophenyl)-6-methyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 35358897

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 8777354) is (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is RCIXYHVWEZYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-12-11-17(24)18(22-23(12)16-6-4-3-5-15(16)21)20(26)28-14-9-7-13(8-10-14)19(25)27-2/h3-11H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 398.80 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 8777354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).