[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

C21H27N7O4 — CID 121053630

IUPAC[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C21H27N7O4/c29-15-14-24-6-8-25(9-7-24)19-4-5-20(23-22-19)26-10-12-27(13-11-26)21(30)17-2-1-3-18(16-17)28(31)32/h1-5,16,29H,6-15H2
InChIKeyMZHVWBRHJCDORH-UHFFFAOYSA-N
MW441.49 g/mol
LogP0.46
Rot. Bonds6

About [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 121053630) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID121053630
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C21H27N7O4/c29-15-14-24-6-8-25(9-7-24)19-4-5-20(23-22-19)26-10-12-27(13-11-26)21(30)17-2-1-3-18(16-17)28(31)32/h1-5,16,29H,6-15H2
InChIKeyMZHVWBRHJCDORH-UHFFFAOYSA-N
XLogP0.46
TPSA119.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-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-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336790
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 121053608
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 122342877
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336725
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 121053630) is [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is MZHVWBRHJCDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c29-15-14-24-6-8-25(9-7-24)19-4-5-20(23-22-19)26-10-12-27(13-11-26)21(30)17-2-1-3-18(16-17)28(31)32/h1-5,16,29H,6-15H2.
What are the key properties of [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 441.49 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 121053630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).