2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide

C22H21ClN6O3 — CID 41077615

IUPAC2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn2)CC1
InChIInChI=1S/C22H21ClN6O3/c1-27-9-11-28(12-10-27)21-8-7-20(25-26-21)15-3-2-4-16(13-15)24-22(30)18-6-5-17(29(31)32)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,24,30)
InChIKeyKIDHDHOSBDENTD-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.71
Rot. Bonds5

About 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide

2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide (PubChem CID 41077615) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
PubChem CID41077615
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn2)CC1
InChIInChI=1S/C22H21ClN6O3/c1-27-9-11-28(12-10-27)21-8-7-20(25-26-21)15-3-2-4-16(13-15)24-22(30)18-6-5-17(29(31)32)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,24,30)
InChIKeyKIDHDHOSBDENTD-UHFFFAOYSA-N
XLogP3.71
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.71
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'}

Analyze 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077662
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
CID 43991326
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzamide
CID 7422468
N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-phenylacetamide
CID 7593151
2-(2,5-dichlorophenoxy)-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992034
6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
CID 41077653
(2-chloro-4-nitrophenyl)-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 41233115
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
(2R)-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-phenylbutanamide
CID 7593177
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide (CID 41077615) is 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide is CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn2)CC1.
What is the InChIKey of 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide?
The InChIKey is KIDHDHOSBDENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-27-9-11-28(12-10-27)21-8-7-20(25-26-21)15-3-2-4-16(13-15)24-22(30)18-6-5-17(29(31)32)14-19(18)23/h2-8,13-14H,9-12H2,1H3,(H,24,30).
What are the key properties of 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide?
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide has a molecular weight of 452.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 41077615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).