3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole

C9H13F2IN2O — CID 122171847

IUPAC3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(I)c(COCC(F)F)n1
InChIInChI=1S/C9H13F2IN2O/c1-6(2)14-3-7(12)8(13-14)4-15-5-9(10)11/h3,6,9H,4-5H2,1-2H3
InChIKeyDNGDTKKMKQOTHT-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.85
Rot. Bonds5

About 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole

3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole (PubChem CID 122171847) has the molecular formula C9H13F2IN2O and a molecular weight of 330.12 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
PubChem CID122171847
Molecular FormulaC9H13F2IN2O
Molecular Weight330.12 g/mol
Exact Mass330.00
IUPAC Name3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(I)c(COCC(F)F)n1
InChIInChI=1S/C9H13F2IN2O/c1-6(2)14-3-7(12)8(13-14)4-15-5-9(10)11/h3,6,9H,4-5H2,1-2H3
InChIKeyDNGDTKKMKQOTHT-UHFFFAOYSA-N
XLogP2.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole 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 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole (CID 122171847) is 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole is CC(C)n1cc(I)c(COCC(F)F)n1.
What is the InChIKey of 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole?
The InChIKey is DNGDTKKMKQOTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2IN2O/c1-6(2)14-3-7(12)8(13-14)4-15-5-9(10)11/h3,6,9H,4-5H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole?
3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole has a molecular weight of 330.12 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 122171847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).