N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

C17H13FN4O4S — CID 121076555

IUPACN-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C17H13FN4O4S/c1-10(17(24)19-11-4-5-12(18)14(9-11)22(25)26)21-16(23)7-6-13(20-21)15-3-2-8-27-15/h2-10H,1H3,(H,19,24)
InChIKeyQRBMBGAVZVEWQY-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.22
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076555) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076555
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C17H13FN4O4S/c1-10(17(24)19-11-4-5-12(18)14(9-11)22(25)26)21-16(23)7-6-13(20-21)15-3-2-8-27-15/h2-10H,1H3,(H,19,24)
InChIKeyQRBMBGAVZVEWQY-UHFFFAOYSA-N
XLogP3.22
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076536
N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076580
N-(3-methyl-1,2-thiazol-5-yl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076688
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076512
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
N-cyclopentyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076614
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1-phenylethyl)propanamide
CID 121076577
N-(4-chloro-3-nitrophenyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122278968
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
(2R)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(2,5-difluorophenyl)propanamide
CID 51496253
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 90516278
2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076555) is N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is CC(C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is QRBMBGAVZVEWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c1-10(17(24)19-11-4-5-12(18)14(9-11)22(25)26)21-16(23)7-6-13(20-21)15-3-2-8-27-15/h2-10H,1H3,(H,19,24).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 388.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).