[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

C22H22N6O3 — CID 7178179

IUPAC[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIInChI=1S/C22H22N6O3/c1-16-2-6-18(7-3-16)23-20-10-11-21(25-24-20)26-12-14-27(15-13-26)22(29)17-4-8-19(9-5-17)28(30)31/h2-11H,12-15H2,1H3,(H,23,24)
InChIKeyUZYFTFWELMQOMM-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.40
Rot. Bonds5

About [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 7178179) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID7178179
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIInChI=1S/C22H22N6O3/c1-16-2-6-18(7-3-16)23-20-10-11-21(25-24-20)26-12-14-27(15-13-26)22(29)17-4-8-19(9-5-17)28(30)31/h2-11H,12-15H2,1H3,(H,23,24)
InChIKeyUZYFTFWELMQOMM-UHFFFAOYSA-N
XLogP3.40
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.40
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 [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone 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

[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 7178151
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522
pyridin-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347828
furan-2-yl-[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 7178192
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843165
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 70702478
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
2-(4-chlorophenyl)-1-[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 7178188
(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347847
(2-chloro-4-nitrophenyl)-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121065067

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 7178179) is [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1.
What is the InChIKey of [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is UZYFTFWELMQOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-16-2-6-18(7-3-16)23-20-10-11-21(25-24-20)26-12-14-27(15-13-26)22(29)17-4-8-19(9-5-17)28(30)31/h2-11H,12-15H2,1H3,(H,23,24).
What are the key properties of [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 418.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 7178179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).