ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate

C21H20N4O4 — CID 121101150

IUPACethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)n1nc(-c2ccncc2)ccc1=O
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)16-6-4-5-7-18(16)23-20(27)14(2)25-19(26)9-8-17(24-25)15-10-12-22-13-11-15/h4-14H,3H2,1-2H3,(H,23,27)
InChIKeyPDNQPIJTMHEXBU-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate

ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate (PubChem CID 121101150) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate
PubChem CID121101150
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)n1nc(-c2ccncc2)ccc1=O
InChIInChI=1S/C21H20N4O4/c1-3-29-21(28)16-6-4-5-7-18(16)23-20(27)14(2)25-19(26)9-8-17(24-25)15-10-12-22-13-11-15/h4-14H,3H2,1-2H3,(H,23,27)
InChIKeyPDNQPIJTMHEXBU-UHFFFAOYSA-N
XLogP2.68
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-quinolin-5-ylpropanamide
CID 121101297
N-(1,3-benzothiazol-2-yl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101126
N-(9H-fluoren-2-yl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101290
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]benzoate
CID 79012215
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 121101323
N-[2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121101308
N-[4-(2-acetamidoethoxy)phenyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101317
N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101287
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate (CID 121101150) is ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)n1nc(-c2ccncc2)ccc1=O.
What is the InChIKey of ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate?
The InChIKey is PDNQPIJTMHEXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-21(28)16-6-4-5-7-18(16)23-20(27)14(2)25-19(26)9-8-17(24-25)15-10-12-22-13-11-15/h4-14H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate?
ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 121101150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).