4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one

C18H13ClF2N4O4 — CID 133291698

IUPAC4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCOc2ccc(F)cc2F)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClF2N4O4/c19-17-15(22-7-8-29-16-6-1-11(20)9-14(16)21)10-23-24(18(17)26)12-2-4-13(5-3-12)25(27)28/h1-6,9-10,22H,7-8H2
InChIKeyRIBHQBUJFYXCAV-UHFFFAOYSA-N
MW422.78 g/mol
LogP3.56
Rot. Bonds7

About 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133291698) has the molecular formula C18H13ClF2N4O4 and a molecular weight of 422.78 g/mol. Its IUPAC name is 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133291698
Molecular FormulaC18H13ClF2N4O4
Molecular Weight422.78 g/mol
Exact Mass422.06
IUPAC Name4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCOc2ccc(F)cc2F)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClF2N4O4/c19-17-15(22-7-8-29-16-6-1-11(20)9-14(16)21)10-23-24(18(17)26)12-2-4-13(5-3-12)25(27)28/h1-6,9-10,22H,7-8H2
InChIKeyRIBHQBUJFYXCAV-UHFFFAOYSA-N
XLogP3.56
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
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
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133411898

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133291698) is 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCCOc2ccc(F)cc2F)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is RIBHQBUJFYXCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O4/c19-17-15(22-7-8-29-16-6-1-11(20)9-14(16)21)10-23-24(18(17)26)12-2-4-13(5-3-12)25(27)28/h1-6,9-10,22H,7-8H2.
What are the key properties of 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 422.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133291698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).