2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide

C22H17ClN6O4 — CID 122305733

IUPAC2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)nn2)n1
InChIInChI=1S/C22H17ClN6O4/c1-13-11-14(2)28(27-13)20-9-10-21(26-25-20)33-17-6-3-15(4-7-17)24-22(30)18-8-5-16(29(31)32)12-19(18)23/h3-12H,1-2H3,(H,24,30)
InChIKeyKJVNEVZIFGNFFR-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.89
Rot. Bonds6

About 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide

2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide (PubChem CID 122305733) has the molecular formula C22H17ClN6O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide
PubChem CID122305733
Molecular FormulaC22H17ClN6O4
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Name2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)nn2)n1
InChIInChI=1S/C22H17ClN6O4/c1-13-11-14(2)28(27-13)20-9-10-21(26-25-20)33-17-6-3-15(4-7-17)24-22(30)18-8-5-16(29(31)32)12-19(18)23/h3-12H,1-2H3,(H,24,30)
InChIKeyKJVNEVZIFGNFFR-UHFFFAOYSA-N
XLogP4.89
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.89
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-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305395
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-6-fluorobenzamide
CID 122305398
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-phenoxybenzamide
CID 122305588
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 122305538
4-cyano-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305592
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
CID 122310691
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-1,2-oxazole-5-carboxamide
CID 122305535
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-3,4-dimethoxybenzamide
CID 122305386
1-(3,5-dimethoxyphenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
CID 122305444
1-(3,5-difluorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
CID 122305448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide (CID 122305733) is 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide is Cc1cc(C)n(-c2ccc(Oc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)nn2)n1.
What is the InChIKey of 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide?
The InChIKey is KJVNEVZIFGNFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O4/c1-13-11-14(2)28(27-13)20-9-10-21(26-25-20)33-17-6-3-15(4-7-17)24-22(30)18-8-5-16(29(31)32)12-19(18)23/h3-12H,1-2H3,(H,24,30).
What are the key properties of 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide?
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide has a molecular weight of 464.87 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 122305733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).