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

C18H17N7O4 — CID 122347847

IUPAC(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
InChIInChI=1S/C18H17N7O4/c26-18(14-1-4-17(29-14)25(27)28)24-11-9-23(10-12-24)16-3-2-15(21-22-16)20-13-5-7-19-8-6-13/h1-8H,9-12H2,(H,19,20,21)
InChIKeyDMMSVZBGNZDDGM-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.08
Rot. Bonds5

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

(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122347847) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122347847
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
InChIInChI=1S/C18H17N7O4/c26-18(14-1-4-17(29-14)25(27)28)24-11-9-23(10-12-24)16-3-2-15(21-22-16)20-13-5-7-19-8-6-13/h1-8H,9-12H2,(H,19,20,21)
InChIKeyDMMSVZBGNZDDGM-UHFFFAOYSA-N
XLogP2.08
TPSA130.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

pyridin-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347828
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
(5-chlorothiophen-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347915
oxan-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347928
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7178179
(3,4-dimethoxyphenyl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 56699559
pyridin-4-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347569
6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-N-pyridin-4-ylpyridazin-3-amine
CID 121065264
[3-(dimethylamino)phenyl]-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347910
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
furan-2-yl-[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 7178192
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (CID 122347847) is (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1.
What is the InChIKey of (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is DMMSVZBGNZDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4/c26-18(14-1-4-17(29-14)25(27)28)24-11-9-23(10-12-24)16-3-2-15(21-22-16)20-13-5-7-19-8-6-13/h1-8H,9-12H2,(H,19,20,21).
What are the key properties of (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
(5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 395.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).