2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H23N7O3 — CID 133419569

IUPAC2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1
InChIInChI=1S/C17H23N7O3/c1-13(17(25)22-6-2-3-7-22)20-8-10-21(11-9-20)15-5-4-14-18-12-16(24(26)27)23(14)19-15/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyOXWYWXKPGWNKMW-UHFFFAOYSA-N
MW373.42 g/mol
LogP0.77
Rot. Bonds4

About 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 133419569) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID133419569
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1
InChIInChI=1S/C17H23N7O3/c1-13(17(25)22-6-2-3-7-22)20-8-10-21(11-9-20)15-5-4-14-18-12-16(24(26)27)23(14)19-15/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyOXWYWXKPGWNKMW-UHFFFAOYSA-N
XLogP0.77
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2R)-1-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
CID 133486323
(2S)-1-(azepan-1-yl)-2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)propan-1-one
CID 125157813
6-(5-azaspiro[2.5]octan-5-yl)-3-nitroimidazo[1,2-b]pyridazine
CID 133480952
1-morpholin-4-yl-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propan-1-one
CID 133447554
1-pyrrolidin-1-yl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 133419570
3-methyl-5-[[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 71908110
(2R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124752724
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133420977
4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 133421191
3-nitro-6-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 133421452
6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitroimidazo[1,2-b]pyridazine
CID 133432489
5-[4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 97055762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 133419569) is 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)N1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1.
What is the InChIKey of 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OXWYWXKPGWNKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c1-13(17(25)22-6-2-3-7-22)20-8-10-21(11-9-20)15-5-4-14-18-12-16(24(26)27)23(14)19-15/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 373.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 133419569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).