2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide

C19H15Cl2N5O4 — CID 133283041

IUPAC2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccccc1Cl
InChIInChI=1S/C19H15Cl2N5O4/c20-15-4-2-1-3-14(15)18(27)23-10-9-22-16-11-24-25(19(28)17(16)21)12-5-7-13(8-6-12)26(29)30/h1-8,11,22H,9-10H2,(H,23,27)
InChIKeyGHJOZKINTGGJAI-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.29
Rot. Bonds7

About 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide

2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide (PubChem CID 133283041) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
PubChem CID133283041
Molecular FormulaC19H15Cl2N5O4
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Name2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccccc1Cl
InChIInChI=1S/C19H15Cl2N5O4/c20-15-4-2-1-3-14(15)18(27)23-10-9-22-16-11-24-25(19(28)17(16)21)12-5-7-13(8-6-12)26(29)30/h1-8,11,22H,9-10H2,(H,23,27)
InChIKeyGHJOZKINTGGJAI-UHFFFAOYSA-N
XLogP3.29
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-5-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133285027
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
CID 45319538
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide (CID 133283041) is 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide is O=C(NCCNc1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)c1Cl)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide?
The InChIKey is GHJOZKINTGGJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c20-15-4-2-1-3-14(15)18(27)23-10-9-22-16-11-24-25(19(28)17(16)21)12-5-7-13(8-6-12)26(29)30/h1-8,11,22H,9-10H2,(H,23,27).
What are the key properties of 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide?
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide has a molecular weight of 448.27 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 133283041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).