3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

C12H15F3IN3OS — CID 46189377

IUPAC3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1I
InChIInChI=1S/C12H15F3IN3OS/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3
InChIKeyWNRXAIMNYQGYOI-UHFFFAOYSA-N
MW433.24 g/mol
LogP4.10
Rot. Bonds3

About 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 46189377) has the molecular formula C12H15F3IN3OS and a molecular weight of 433.24 g/mol. Its IUPAC name is 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID46189377
Molecular FormulaC12H15F3IN3OS
Molecular Weight433.24 g/mol
Exact Mass432.99
IUPAC Name3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1I
InChIInChI=1S/C12H15F3IN3OS/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3
InChIKeyWNRXAIMNYQGYOI-UHFFFAOYSA-N
XLogP4.10
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole 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-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 46189377) is 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1I.
What is the InChIKey of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is WNRXAIMNYQGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3IN3OS/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-21-9-4-11(2,3)20-18-9/h4-6H2,1-3H3.
What are the key properties of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 433.24 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 46189377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).