1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H21FN4O3 — CID 53336336

IUPAC1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-2-14-3-7-16(8-4-14)23-19(27)13-26-20(28)12-11-18(25-26)21(29)24-17-9-5-15(22)6-10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,29)
InChIKeyBHQBUMVXYXLYJH-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.94
Rot. Bonds6

About 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 53336336) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID53336336
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCCc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-2-14-3-7-16(8-4-14)23-19(27)13-26-20(28)12-11-18(25-26)21(29)24-17-9-5-15(22)6-10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,29)
InChIKeyBHQBUMVXYXLYJH-UHFFFAOYSA-N
XLogP2.94
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-anilino-2-oxoethyl)-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53157462
N-(4-fluorophenyl)-1-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53157463
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53157467
1-[2-(3-ethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53336323
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018
N-[4-(difluoromethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55765041
6-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 53157447
1-[(4-fluorophenyl)methyl]-N-[4-(1H-imidazol-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60613178
1-[(4-fluorophenyl)methyl]-6-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 55773974
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55777377
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)-N-(4-methylphenyl)acetamide
CID 145131523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 53336336) is 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1.
What is the InChIKey of 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is BHQBUMVXYXLYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-14-3-7-16(8-4-14)23-19(27)13-26-20(28)12-11-18(25-26)21(29)24-17-9-5-15(22)6-10-17/h3-10H,2,11-13H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 53336336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).