4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole

C10H12F3IN2O2 — CID 164885849

IUPAC4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole
SMILESFC(F)(F)COc1nn(CC2CCOC2)cc1I
InChIInChI=1S/C10H12F3IN2O2/c11-10(12,13)6-18-9-8(14)4-16(15-9)3-7-1-2-17-5-7/h4,7H,1-3,5-6H2
InChIKeyHPLGFAKZEWFAFK-UHFFFAOYSA-N
MW376.12 g/mol
LogP2.47
Rot. Bonds4

About 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole

4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 164885849) has the molecular formula C10H12F3IN2O2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID164885849
Molecular FormulaC10H12F3IN2O2
Molecular Weight376.12 g/mol
Exact Mass375.99
IUPAC Name4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole
SMILESFC(F)(F)COc1nn(CC2CCOC2)cc1I
InChIInChI=1S/C10H12F3IN2O2/c11-10(12,13)6-18-9-8(14)4-16(15-9)3-7-1-2-17-5-7/h4,7H,1-3,5-6H2
InChIKeyHPLGFAKZEWFAFK-UHFFFAOYSA-N
XLogP2.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole 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-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole (CID 164885849) is 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole is FC(F)(F)COc1nn(CC2CCOC2)cc1I.
What is the InChIKey of 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is HPLGFAKZEWFAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IN2O2/c11-10(12,13)6-18-9-8(14)4-16(15-9)3-7-1-2-17-5-7/h4,7H,1-3,5-6H2.
What are the key properties of 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole?
4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 376.12 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 164885849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).