[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C18H19N7O4 — CID 122339190

IUPAC[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nn2)n1
InChIInChI=1S/C18H19N7O4/c1-12-11-13(2)24(21-12)16-5-4-15(19-20-16)22-7-9-23(10-8-22)18(26)14-3-6-17(29-14)25(27)28/h3-6,11H,7-10H2,1-2H3
InChIKeyXSXLPETVIWNUEA-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.74
Rot. Bonds4

About [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 122339190) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID122339190
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nn2)n1
InChIInChI=1S/C18H19N7O4/c1-12-11-13(2)24(21-12)16-5-4-15(19-20-16)22-7-9-23(10-8-22)18(26)14-3-6-17(29-14)25(27)28/h3-6,11H,7-10H2,1-2H3
InChIKeyXSXLPETVIWNUEA-UHFFFAOYSA-N
XLogP1.74
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.74
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

[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122339198
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347847
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121034155
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122339269
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034163
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122339253
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122332738
4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 47001565
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 122339190) is [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)nn2)n1.
What is the InChIKey of [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is XSXLPETVIWNUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-12-11-13(2)24(21-12)16-5-4-15(19-20-16)22-7-9-23(10-8-22)18(26)14-3-6-17(29-14)25(27)28/h3-6,11H,7-10H2,1-2H3.
What are the key properties of [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 397.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 122339190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).