N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine

C9H13N3O — CID 90885828

IUPACN-[2-(oxan-4-yl)pyrazol-3-yl]methanimine
SMILESC=Nc1ccnn1C1CCOCC1
InChIInChI=1S/C9H13N3O/c1-10-9-2-5-11-12(9)8-3-6-13-7-4-8/h2,5,8H,1,3-4,6-7H2
InChIKeyYPOTYUYNHSXAGM-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.57
Rot. Bonds2

About N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine

N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine (PubChem CID 90885828) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine.

Molecular Properties

Compound NameN-[2-(oxan-4-yl)pyrazol-3-yl]methanimine
PubChem CID90885828
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-[2-(oxan-4-yl)pyrazol-3-yl]methanimine
SMILESC=Nc1ccnn1C1CCOCC1
InChIInChI=1S/C9H13N3O/c1-10-9-2-5-11-12(9)8-3-6-13-7-4-8/h2,5,8H,1,3-4,6-7H2
InChIKeyYPOTYUYNHSXAGM-UHFFFAOYSA-N
XLogP1.57
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine 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 N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine?
The IUPAC name of N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine (CID 90885828) is N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine.
What is the SMILES notation for N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine?
The canonical SMILES for N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine is C=Nc1ccnn1C1CCOCC1.
What is the InChIKey of N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine?
The InChIKey is YPOTYUYNHSXAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-10-9-2-5-11-12(9)8-3-6-13-7-4-8/h2,5,8H,1,3-4,6-7H2.
What are the key properties of N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine?
N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine has a molecular weight of 179.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-yl)pyrazol-3-yl]methanimine is sourced from PubChem (CID 90885828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).