4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide

C22H22N6O4 — CID 108747774

IUPAC4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(-c4ccc(=O)[nH]n4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N6O4/c1-26-9-11-27(12-10-26)19-7-5-16(14-20(19)28(31)32)22(30)23-17-4-2-3-15(13-17)18-6-8-21(29)25-24-18/h2-8,13-14H,9-12H2,1H3,(H,23,30)(H,25,29)
InChIKeyQRUKZQFCHZNUFI-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.35
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide

4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide (PubChem CID 108747774) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
PubChem CID108747774
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(-c4ccc(=O)[nH]n4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H22N6O4/c1-26-9-11-27(12-10-26)19-7-5-16(14-20(19)28(31)32)22(30)23-17-4-2-3-15(13-17)18-6-8-21(29)25-24-18/h2-8,13-14H,9-12H2,1H3,(H,23,30)(H,25,29)
InChIKeyQRUKZQFCHZNUFI-UHFFFAOYSA-N
XLogP2.35
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035359
3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 122145941
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
4-bromo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035283
3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108748413
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 54858257
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide (CID 108747774) is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cccc(-c4ccc(=O)[nH]n4)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The InChIKey is QRUKZQFCHZNUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-26-9-11-27(12-10-26)19-7-5-16(14-20(19)28(31)32)22(30)23-17-4-2-3-15(13-17)18-6-8-21(29)25-24-18/h2-8,13-14H,9-12H2,1H3,(H,23,30)(H,25,29).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide has a molecular weight of 434.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide is sourced from PubChem (CID 108747774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).