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

C21H19ClN4O4 — CID 133308771

IUPAC4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2OC2CCC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClN4O4/c22-20-18(23-12-14-4-1-2-7-19(14)30-17-5-3-6-17)13-24-25(21(20)27)15-8-10-16(11-9-15)26(28)29/h1-2,4,7-11,13,17,23H,3,5-6,12H2
InChIKeyHSPIZIHAUZOUCI-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.34
Rot. Bonds7

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

4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133308771) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133308771
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2OC2CCC2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClN4O4/c22-20-18(23-12-14-4-1-2-7-19(14)30-17-5-3-6-17)13-24-25(21(20)27)15-8-10-16(11-9-15)26(28)29/h1-2,4,7-11,13,17,23H,3,5-6,12H2
InChIKeyHSPIZIHAUZOUCI-UHFFFAOYSA-N
XLogP4.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
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
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
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
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698
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 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133308771) is 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCc2ccccc2OC2CCC2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is HSPIZIHAUZOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-20-18(23-12-14-4-1-2-7-19(14)30-17-5-3-6-17)13-24-25(21(20)27)15-8-10-16(11-9-15)26(28)29/h1-2,4,7-11,13,17,23H,3,5-6,12H2.
What are the key properties of 4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 426.86 g/mol, XLogP of 4.34, 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-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133308771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).