N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

C21H19ClN4O6 — CID 41241068

IUPACN-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H19ClN4O6/c1-31-18-11-15(17(26(29)30)12-19(18)32-2)21(28)23-9-10-25-20(27)8-7-16(24-25)13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)
InChIKeyBQFUZPWROZUWMX-UHFFFAOYSA-N
MW458.86 g/mol
LogP2.92
Rot. Bonds8

About N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 41241068) has the molecular formula C21H19ClN4O6 and a molecular weight of 458.86 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID41241068
Molecular FormulaC21H19ClN4O6
Molecular Weight458.86 g/mol
Exact Mass458.10
IUPAC NameN-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H19ClN4O6/c1-31-18-11-15(17(26(29)30)12-19(18)32-2)21(28)23-9-10-25-20(27)8-7-16(24-25)13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)
InChIKeyBQFUZPWROZUWMX-UHFFFAOYSA-N
XLogP2.92
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.92
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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Related Compounds

N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 18569716
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 18569757
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-ethylbutanamide
CID 121059131
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-3,4-diethoxybenzamide
CID 41241080
2-chloro-4-nitro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 41240837
2,4-dichloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 41241199
5-chloro-2-methoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058895
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121051622
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
5-chloro-N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-methoxybenzenesulfonamide
CID 41241507
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
5-chloro-2-methoxy-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283230

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 41241068) is N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is BQFUZPWROZUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6/c1-31-18-11-15(17(26(29)30)12-19(18)32-2)21(28)23-9-10-25-20(27)8-7-16(24-25)13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,28).
What are the key properties of N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 458.86 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 41241068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).