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

C18H13N5O4S — CID 121076580

IUPACN-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H13N5O4S/c1-11(22-17(24)7-6-15(21-22)16-3-2-8-28-16)18(25)20-14-5-4-13(23(26)27)9-12(14)10-19/h2-9,11H,1H3,(H,20,25)
InChIKeyGUQOXJUBJLZAEN-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.95
Rot. Bonds5

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

N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076580) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076580
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C18H13N5O4S/c1-11(22-17(24)7-6-15(21-22)16-3-2-8-28-16)18(25)20-14-5-4-13(23(26)27)9-12(14)10-19/h2-9,11H,1H3,(H,20,25)
InChIKeyGUQOXJUBJLZAEN-UHFFFAOYSA-N
XLogP2.95
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076580) is N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is GUQOXJUBJLZAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-11(22-17(24)7-6-15(21-22)16-3-2-8-28-16)18(25)20-14-5-4-13(23(26)27)9-12(14)10-19/h2-9,11H,1H3,(H,20,25).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 395.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).