[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium

C5H7N4O+ — CID 6332364

IUPAC[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=CC(=O)C1CCN=N1
InChIInChI=1S/C5H7N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4,6H,1-2H2/q+1
InChIKeyDTDFLYSALIRSGZ-UHFFFAOYSA-N
MW139.14 g/mol
LogP0.09
Rot. Bonds2

About [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium

[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium (PubChem CID 6332364) has the molecular formula C5H7N4O+ and a molecular weight of 139.14 g/mol. Its IUPAC name is [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium.

Molecular Properties

Compound Name[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium
PubChem CID6332364
Molecular FormulaC5H7N4O+
Molecular Weight139.14 g/mol
Exact Mass139.06
IUPAC Name[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=CC(=O)C1CCN=N1
InChIInChI=1S/C5H7N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4,6H,1-2H2/q+1
InChIKeyDTDFLYSALIRSGZ-UHFFFAOYSA-N
XLogP0.09
TPSA79.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.14
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium?
The IUPAC name of [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium (CID 6332364) is [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium.
What is the SMILES notation for [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium?
The canonical SMILES for [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium is N=[N+]=CC(=O)C1CCN=N1.
What is the InChIKey of [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium?
The InChIKey is DTDFLYSALIRSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N4O/c6-7-3-5(10)4-1-2-8-9-4/h3-4,6H,1-2H2/q+1.
What are the key properties of [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium?
[2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium has a molecular weight of 139.14 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dihydro-3H-pyrazol-3-yl)-2-oxoethylidene]-iminoazanium is sourced from PubChem (CID 6332364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).