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

C21H28N7O3+ — CID 7292522

IUPAC[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1
InChIInChI=1S/C21H27N7O3/c1-2-24-9-11-25(12-10-24)19-7-8-20(23-22-19)26-13-15-27(16-14-26)21(29)17-3-5-18(6-4-17)28(30)31/h3-8H,2,9-16H2,1H3/p+1
InChIKeyBTYSNCMBNYBZSI-UHFFFAOYSA-O
MW426.50 g/mol
LogP0.07
Rot. Bonds5

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

[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 7292522) has the molecular formula C21H28N7O3+ and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID7292522
Molecular FormulaC21H28N7O3+
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1
InChIInChI=1S/C21H27N7O3/c1-2-24-9-11-25(12-10-24)19-7-8-20(23-22-19)26-13-15-27(16-14-26)21(29)17-3-5-18(6-4-17)28(30)31/h3-8H,2,9-16H2,1H3/p+1
InChIKeyBTYSNCMBNYBZSI-UHFFFAOYSA-O
XLogP0.07
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 50.07
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'}

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Related Compounds

[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7178179
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 7292522) is [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1.
What is the InChIKey of [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is BTYSNCMBNYBZSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N7O3/c1-2-24-9-11-25(12-10-24)19-7-8-20(23-22-19)26-13-15-27(16-14-26)21(29)17-3-5-18(6-4-17)28(30)31/h3-8H,2,9-16H2,1H3/p+1.
What are the key properties of [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 426.50 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 7292522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).