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

C19H17ClN4O3 — CID 133283632

IUPAC4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCc1ccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c(C)c1
InChIInChI=1S/C19H17ClN4O3/c1-12-3-4-14(13(2)9-12)10-21-17-11-22-23(19(25)18(17)20)15-5-7-16(8-6-15)24(26)27/h3-9,11,21H,10H2,1-2H3
InChIKeyXYTKGKMKTWFCKK-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.02
Rot. Bonds5

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

4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133283632) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133283632
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCc1ccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c(C)c1
InChIInChI=1S/C19H17ClN4O3/c1-12-3-4-14(13(2)9-12)10-21-17-11-22-23(19(25)18(17)20)15-5-7-16(8-6-15)24(26)27/h3-9,11,21H,10H2,1-2H3
InChIKeyXYTKGKMKTWFCKK-UHFFFAOYSA-N
XLogP4.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.02
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-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
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
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
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 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133283632) is 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is Cc1ccc(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)c(C)c1.
What is the InChIKey of 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is XYTKGKMKTWFCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12-3-4-14(13(2)9-12)10-21-17-11-22-23(19(25)18(17)20)15-5-7-16(8-6-15)24(26)27/h3-9,11,21H,10H2,1-2H3.
What are the key properties of 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 384.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133283632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).