5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

C17H12BrClN4O3 — CID 133292929

IUPAC5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(Br)cc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrClN4O3/c18-12-3-1-11(2-4-12)9-20-15-10-21-22(17(24)16(15)19)13-5-7-14(8-6-13)23(25)26/h1-8,10,20H,9H2
InChIKeyIJBLPVGAECNHOQ-UHFFFAOYSA-N
MW435.67 g/mol
LogP4.17
Rot. Bonds5

About 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133292929) has the molecular formula C17H12BrClN4O3 and a molecular weight of 435.67 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133292929
Molecular FormulaC17H12BrClN4O3
Molecular Weight435.67 g/mol
Exact Mass433.98
IUPAC Name5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(Br)cc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrClN4O3/c18-12-3-1-11(2-4-12)9-20-15-10-21-22(17(24)16(15)19)13-5-7-14(8-6-13)23(25)26/h1-8,10,20H,9H2
InChIKeyIJBLPVGAECNHOQ-UHFFFAOYSA-N
XLogP4.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 54.17
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

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
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-[(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-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (CID 133292929) is 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(Br)cc2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is IJBLPVGAECNHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O3/c18-12-3-1-11(2-4-12)9-20-15-10-21-22(17(24)16(15)19)13-5-7-14(8-6-13)23(25)26/h1-8,10,20H,9H2.
What are the key properties of 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 435.67 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133292929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).