ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate

C18H20N2O4 — CID 100786022

IUPACethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C18H20N2O4/c1-5-24-17(23)13-11-14(15(21)18(2,3)4)19-20(16(13)22)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyKBYLMOOHXZAYQM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.64
Rot. Bonds4

About ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate

ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate (PubChem CID 100786022) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
PubChem CID100786022
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C18H20N2O4/c1-5-24-17(23)13-11-14(15(21)18(2,3)4)19-20(16(13)22)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyKBYLMOOHXZAYQM-UHFFFAOYSA-N
XLogP2.64
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
CID 63382177

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate (CID 100786022) is ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate is CCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate?
The InChIKey is KBYLMOOHXZAYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-5-24-17(23)13-11-14(15(21)18(2,3)4)19-20(16(13)22)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate?
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate is sourced from PubChem (CID 100786022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).