N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide

C21H18FN5O5 — CID 41248130

IUPACN-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1C
InChIInChI=1S/C21H18FN5O5/c1-12-3-4-14(9-13(12)2)24-21(30)17-7-8-20(29)26(25-17)11-19(28)23-15-5-6-16(22)18(10-15)27(31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyCMWDAWDAFRZGDJ-UHFFFAOYSA-N
MW439.40 g/mol
LogP2.80
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide

N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 41248130) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
PubChem CID41248130
Molecular FormulaC21H18FN5O5
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC NameN-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1C
InChIInChI=1S/C21H18FN5O5/c1-12-3-4-14(9-13(12)2)24-21(30)17-7-8-20(29)26(25-17)11-19(28)23-15-5-6-16(22)18(10-15)27(31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyCMWDAWDAFRZGDJ-UHFFFAOYSA-N
XLogP2.80
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-(4-fluoro-3-nitrophenyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 42162099
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161885
N-(4-fluoro-3-nitrophenyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 42161818
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066181
1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248150
N-(3,4-dimethylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248044
N-(3,4-dimethylphenyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248087
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247819
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41376747
N-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41248002
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845085
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248050

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide (CID 41248130) is N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is CMWDAWDAFRZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-12-3-4-14(9-13(12)2)24-21(30)17-7-8-20(29)26(25-17)11-19(28)23-15-5-6-16(22)18(10-15)27(31)32/h3-10H,11H2,1-2H3,(H,23,28)(H,24,30).
What are the key properties of N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 41248130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).