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

C17H12ClN5O5 — CID 133283797

IUPAC4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc([N+](=O)[O-])cc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN5O5/c18-16-15(19-9-11-1-3-13(4-2-11)22(25)26)10-20-21(17(16)24)12-5-7-14(8-6-12)23(27)28/h1-8,10,19H,9H2
InChIKeyKDNWLBGARRUEQD-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.31
Rot. Bonds6

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

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one (PubChem CID 133283797) has the molecular formula C17H12ClN5O5 and a molecular weight of 401.77 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
PubChem CID133283797
Molecular FormulaC17H12ClN5O5
Molecular Weight401.77 g/mol
Exact Mass401.05
IUPAC Name4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc([N+](=O)[O-])cc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN5O5/c18-16-15(19-9-11-1-3-13(4-2-11)22(25)26)10-20-21(17(16)24)12-5-7-14(8-6-12)23(27)28/h1-8,10,19H,9H2
InChIKeyKDNWLBGARRUEQD-UHFFFAOYSA-N
XLogP3.31
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
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-[(2,4-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
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
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-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one (CID 133283797) is 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc([N+](=O)[O-])cc2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one?
The InChIKey is KDNWLBGARRUEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O5/c18-16-15(19-9-11-1-3-13(4-2-11)22(25)26)10-20-21(17(16)24)12-5-7-14(8-6-12)23(27)28/h1-8,10,19H,9H2.
What are the key properties of 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one?
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one has a molecular weight of 401.77 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 133283797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).