4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide

C18H19IN2O — CID 12922312

IUPAC4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyKUZPFROWGZVUSR-UHFFFAOYSA-M
MW406.27 g/mol
LogP0.20
Rot. Bonds3

About 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide

4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide (PubChem CID 12922312) has the molecular formula C18H19IN2O and a molecular weight of 406.27 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide.

Molecular Properties

Compound Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide
PubChem CID12922312
Molecular FormulaC18H19IN2O
Molecular Weight406.27 g/mol
Exact Mass406.05
IUPAC Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[I-]
InChIInChI=1S/C18H19N2O.HI/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyKUZPFROWGZVUSR-UHFFFAOYSA-M
XLogP0.20
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide 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 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide?
The IUPAC name of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide (CID 12922312) is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide.
What is the SMILES notation for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide?
The canonical SMILES for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide is COc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.[I-].
What is the InChIKey of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide?
The InChIKey is KUZPFROWGZVUSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.HI/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide?
4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide has a molecular weight of 406.27 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide is sourced from PubChem (CID 12922312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).