2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid

C21H17N3O6 — CID 16802214

IUPAC2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-12H,2H2,1H3,(H,22,26)(H,27,28)
InChIKeyQUFUNWRNFWKVED-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid

2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid (PubChem CID 16802214) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
PubChem CID16802214
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-12H,2H2,1H3,(H,22,26)(H,27,28)
InChIKeyQUFUNWRNFWKVED-UHFFFAOYSA-N
XLogP2.36
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
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 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid (CID 16802214) is 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid?
The InChIKey is QUFUNWRNFWKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-12H,2H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid?
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid has a molecular weight of 407.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 16802214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).