methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

C14H13IN2O3 — CID 63953636

IUPACmethyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1cn(-c2ccc(I)cc2)nc(C(=O)OC)c1=O
InChIInChI=1S/C14H13IN2O3/c1-3-9-8-17(11-6-4-10(15)5-7-11)16-12(13(9)18)14(19)20-2/h4-8H,3H2,1-2H3
InChIKeyPTKRBGVEFHKRFT-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.19
Rot. Bonds3

About methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63953636) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63953636
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Namemethyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCc1cn(-c2ccc(I)cc2)nc(C(=O)OC)c1=O
InChIInChI=1S/C14H13IN2O3/c1-3-9-8-17(11-6-4-10(15)5-7-11)16-12(13(9)18)14(19)20-2/h4-8H,3H2,1-2H3
InChIKeyPTKRBGVEFHKRFT-UHFFFAOYSA-N
XLogP2.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951630
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
CID 14031206
methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951428
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
methyl 1-(4-bromo-2-ethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 81289323
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
bromo 4-ethyl-1-phenylpyrazole-3-carboxylate
CID 91569504
1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63951631
methyl 4-amino-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 107346221

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (CID 63953636) is methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is CCc1cn(-c2ccc(I)cc2)nc(C(=O)OC)c1=O.
What is the InChIKey of methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is PTKRBGVEFHKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-3-9-8-17(11-6-4-10(15)5-7-11)16-12(13(9)18)14(19)20-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 384.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63953636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).