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

C21H18FN3O4 — CID 16839357

IUPACethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18FN3O4/c1-3-29-21(28)19-16(23-20(27)14-8-6-9-15(22)11-14)12-18(26)25(24-19)17-10-5-4-7-13(17)2/h4-12H,3H2,1-2H3,(H,23,27)
InChIKeyGRHMXBOHMGIASW-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.11
Rot. Bonds5

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

ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839357) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839357
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Nameethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18FN3O4/c1-3-29-21(28)19-16(23-20(27)14-8-6-9-15(22)11-14)12-18(26)25(24-19)17-10-5-4-7-13(17)2/h4-12H,3H2,1-2H3,(H,23,27)
InChIKeyGRHMXBOHMGIASW-UHFFFAOYSA-N
XLogP3.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839406
ethyl 4-[(2-ethoxybenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16802232
ethyl 4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839433
ethyl 1-(2-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839388
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 16839357) is ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is GRHMXBOHMGIASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-3-29-21(28)19-16(23-20(27)14-8-6-9-15(22)11-14)12-18(26)25(24-19)17-10-5-4-7-13(17)2/h4-12H,3H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).