4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one

C20H15ClN6O3 — CID 133284407

IUPAC4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2-n2cccn2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN6O3/c21-19-17(22-12-14-4-1-2-5-18(14)25-11-3-10-23-25)13-24-26(20(19)28)15-6-8-16(9-7-15)27(29)30/h1-11,13,22H,12H2
InChIKeyNOHPLOTXKNTWOD-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.59
Rot. Bonds6

About 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one

4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one (PubChem CID 133284407) has the molecular formula C20H15ClN6O3 and a molecular weight of 422.83 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
PubChem CID133284407
Molecular FormulaC20H15ClN6O3
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC Name4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2-n2cccn2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN6O3/c21-19-17(22-12-14-4-1-2-5-18(14)25-11-3-10-23-25)13-24-26(20(19)28)15-6-8-16(9-7-15)27(29)30/h1-11,13,22H,12H2
InChIKeyNOHPLOTXKNTWOD-UHFFFAOYSA-N
XLogP3.59
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.59
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

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
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
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
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-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133285027
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one (CID 133284407) is 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccccc2-n2cccn2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one?
The InChIKey is NOHPLOTXKNTWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O3/c21-19-17(22-12-14-4-1-2-5-18(14)25-11-3-10-23-25)13-24-26(20(19)28)15-6-8-16(9-7-15)27(29)30/h1-11,13,22H,12H2.
What are the key properties of 4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one?
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one has a molecular weight of 422.83 g/mol, XLogP of 3.59, 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-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 133284407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).