methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

C22H21N3O4 — CID 7672095

IUPACmethyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-4-5-15(2)18(12-14)19-10-11-21(27)25(24-19)13-20(26)23-17-8-6-16(7-9-17)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyZWKVRXLLKOYMQZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 7672095) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
PubChem CID7672095
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-4-5-15(2)18(12-14)19-10-11-21(27)25(24-19)13-20(26)23-17-8-6-16(7-9-17)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyZWKVRXLLKOYMQZ-UHFFFAOYSA-N
XLogP2.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7671956
N-(4-methylphenyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7671928
N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121051981
N-(2-chloro-4-methylphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609008
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7672092
methyl 4-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 7664191
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 7662633
N-(2,3-dichlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672207
2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41376766
N-(3-fluoro-4-methylphenyl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672344
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 121051950
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)acetamide
CID 121051905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (CID 7672095) is methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)cc1.
What is the InChIKey of methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The InChIKey is ZWKVRXLLKOYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-4-5-15(2)18(12-14)19-10-11-21(27)25(24-19)13-20(26)23-17-8-6-16(7-9-17)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7672095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).