[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

C17H20N6O3 — CID 122342877

IUPAC[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCN(C)c1cnnc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C17H20N6O3/c1-20(2)15-11-16(19-18-12-15)21-6-8-22(9-7-21)17(24)13-4-3-5-14(10-13)23(25)26/h3-5,10-12H,6-9H2,1-2H3
InChIKeyZHGFCLDOXHFURT-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.41
Rot. Bonds4

About [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 122342877) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID122342877
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCN(C)c1cnnc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C17H20N6O3/c1-20(2)15-11-16(19-18-12-15)21-6-8-22(9-7-21)17(24)13-4-3-5-14(10-13)23(25)26/h3-5,10-12H,6-9H2,1-2H3
InChIKeyZHGFCLDOXHFURT-UHFFFAOYSA-N
XLogP1.41
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
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

[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 122342772
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 122342638
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 71807486
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122342714
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methoxyethanone
CID 121137222
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 122279371

Frequently Asked Questions

What is the IUPAC name of [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 122342877) is [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is CN(C)c1cnnc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ZHGFCLDOXHFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-20(2)15-11-16(19-18-12-15)21-6-8-22(9-7-21)17(24)13-4-3-5-14(10-13)23(25)26/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 356.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 122342877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).