[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine

C13H9N5O2 — CID 89426898

IUPAC[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine
SMILES[H]/N=C/c1cnn2nccc2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O2/c14-7-9-8-16-17-12(5-6-15-17)13(9)10-3-1-2-4-11(10)18(19)20/h1-8,14H/b14-7+
InChIKeyVAVNJAKAUFNWND-VGOFMYFVSA-N
MW267.25 g/mol
LogP2.30
Rot. Bonds3

About [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine

[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine (PubChem CID 89426898) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine.

Molecular Properties

Compound Name[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine
PubChem CID89426898
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine
SMILES[H]/N=C/c1cnn2nccc2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O2/c14-7-9-8-16-17-12(5-6-15-17)13(9)10-3-1-2-4-11(10)18(19)20/h1-8,14H/b14-7+
InChIKeyVAVNJAKAUFNWND-VGOFMYFVSA-N
XLogP2.30
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine?
The IUPAC name of [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine (CID 89426898) is [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine.
What is the SMILES notation for [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine?
The canonical SMILES for [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine is [H]/N=C/c1cnn2nccc2c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine?
The InChIKey is VAVNJAKAUFNWND-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-7-9-8-16-17-12(5-6-15-17)13(9)10-3-1-2-4-11(10)18(19)20/h1-8,14H/b14-7+.
What are the key properties of [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine?
[4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine has a molecular weight of 267.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)pyrazolo[1,5-b]pyridazin-5-yl]methanimine is sourced from PubChem (CID 89426898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).