1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide

C18H13FN4O4 — CID 42161885

IUPAC1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H13FN4O4/c19-14-7-6-13(10-16(14)23(26)27)20-18(25)15-8-9-17(24)22(21-15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25)
InChIKeyTWQLUCNEIFSFKU-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.59
Rot. Bonds5

About 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide

1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 42161885) has the molecular formula C18H13FN4O4 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID42161885
Molecular FormulaC18H13FN4O4
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H13FN4O4/c19-14-7-6-13(10-16(14)23(26)27)20-18(25)15-8-9-17(24)22(21-15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25)
InChIKeyTWQLUCNEIFSFKU-UHFFFAOYSA-N
XLogP2.59
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluoro-3-nitrophenyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 42162099
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
N-(4-fluoro-3-nitrophenyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 42161818
N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248130
1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247714
1-benzyl-N-[3-(hydroxymethyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 110877102
1-benzyl-N-(3-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 26517474
1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide
CID 9278557
1-benzyl-N-dibenzofuran-2-yl-6-oxopyridazine-3-carboxamide
CID 2095361
1-benzyl-6-oxo-N-(3-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 31484146
1-[(2-fluorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 26845028
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide (CID 42161885) is 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is TWQLUCNEIFSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4/c19-14-7-6-13(10-16(14)23(26)27)20-18(25)15-8-9-17(24)22(21-15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25).
What are the key properties of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide?
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 368.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42161885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).