ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

C22H20FN3O4 — CID 16839406

IUPACethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-3-30-22(29)21-17(24-19(27)12-15-8-10-16(23)11-9-15)13-20(28)26(25-21)18-7-5-4-6-14(18)2/h4-11,13H,3,12H2,1-2H3,(H,24,27)
InChIKeyKVNNHBXSGLEFOD-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839406) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839406
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-3-30-22(29)21-17(24-19(27)12-15-8-10-16(23)11-9-15)13-20(28)26(25-21)18-7-5-4-6-14(18)2/h4-11,13H,3,12H2,1-2H3,(H,24,27)
InChIKeyKVNNHBXSGLEFOD-UHFFFAOYSA-N
XLogP3.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839357
ethyl 4-[(2-ethoxybenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16802232
ethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839313
ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839388
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804
ethyl 4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839433
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 16839406) is ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is KVNNHBXSGLEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-3-30-22(29)21-17(24-19(27)12-15-8-10-16(23)11-9-15)13-20(28)26(25-21)18-7-5-4-6-14(18)2/h4-11,13H,3,12H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).