1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone

C17H17N7O3 — CID 133281286

IUPAC1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc4nncn4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N7O3/c1-12(25)13-2-3-14(15(10-13)24(26)27)21-6-8-22(9-7-21)17-5-4-16-19-18-11-23(16)20-17/h2-5,10-11H,6-9H2,1H3
InChIKeyZQKULDQEGSUGCT-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.56
Rot. Bonds4

About 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone

1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 133281286) has the molecular formula C17H17N7O3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID133281286
Molecular FormulaC17H17N7O3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccc4nncn4n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N7O3/c1-12(25)13-2-3-14(15(10-13)24(26)27)21-6-8-22(9-7-21)17-5-4-16-19-18-11-23(16)20-17/h2-5,10-11H,6-9H2,1H3
InChIKeyZQKULDQEGSUGCT-UHFFFAOYSA-N
XLogP1.56
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]ethanone
CID 9184210
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
CID 115658692
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9339893

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone (CID 133281286) is 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ccc4nncn4n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZQKULDQEGSUGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3/c1-12(25)13-2-3-14(15(10-13)24(26)27)21-6-8-22(9-7-21)17-5-4-16-19-18-11-23(16)20-17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 367.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 133281286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).