ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate

C20H16IN3O4 — CID 16839322

IUPACethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H16IN3O4/c1-2-28-20(27)18-16(22-19(26)13-8-10-14(21)11-9-13)12-17(25)24(23-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,22,26)
InChIKeyYINDTGJHHOOEBQ-UHFFFAOYSA-N
MW489.27 g/mol
LogP3.27
Rot. Bonds5

About ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 16839322) has the molecular formula C20H16IN3O4 and a molecular weight of 489.27 g/mol. Its IUPAC name is ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID16839322
Molecular FormulaC20H16IN3O4
Molecular Weight489.27 g/mol
Exact Mass489.02
IUPAC Nameethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1
InChIInChI=1S/C20H16IN3O4/c1-2-28-20(27)18-16(22-19(26)13-8-10-14(21)11-9-13)12-17(25)24(23-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,22,26)
InChIKeyYINDTGJHHOOEBQ-UHFFFAOYSA-N
XLogP3.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839313
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 16839281

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 16839322) is ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1.
What is the InChIKey of ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is YINDTGJHHOOEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O4/c1-2-28-20(27)18-16(22-19(26)13-8-10-14(21)11-9-13)12-17(25)24(23-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 489.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 16839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).