5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium

C12H18N3O+ — CID 126671473

IUPAC5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium
SMILESCC(C)c1cc[n+](-c2ccnn2C(C)C)o1
InChIInChI=1S/C12H18N3O/c1-9(2)11-6-8-14(16-11)12-5-7-13-15(12)10(3)4/h5-10H,1-4H3/q+1
InChIKeyZWLREAKQRLRUBW-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.46
Rot. Bonds3

About 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium

5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium (PubChem CID 126671473) has the molecular formula C12H18N3O+ and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium.

Molecular Properties

Compound Name5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium
PubChem CID126671473
Molecular FormulaC12H18N3O+
Molecular Weight220.30 g/mol
Exact Mass220.14
IUPAC Name5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium
SMILESCC(C)c1cc[n+](-c2ccnn2C(C)C)o1
InChIInChI=1S/C12H18N3O/c1-9(2)11-6-8-14(16-11)12-5-7-13-15(12)10(3)4/h5-10H,1-4H3/q+1
InChIKeyZWLREAKQRLRUBW-UHFFFAOYSA-N
XLogP2.46
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium 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 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium?
The IUPAC name of 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium (CID 126671473) is 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium.
What is the SMILES notation for 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium?
The canonical SMILES for 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium is CC(C)c1cc[n+](-c2ccnn2C(C)C)o1.
What is the InChIKey of 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium?
The InChIKey is ZWLREAKQRLRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O/c1-9(2)11-6-8-14(16-11)12-5-7-13-15(12)10(3)4/h5-10H,1-4H3/q+1.
What are the key properties of 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium?
5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium has a molecular weight of 220.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)-1,2-oxazol-2-ium is sourced from PubChem (CID 126671473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).