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

C12H15F3IN3O3S — CID 46189380

IUPAC3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I
InChIInChI=1S/C12H15F3IN3O3S/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3
InChIKeyNMRQKRDFSYHFRD-UHFFFAOYSA-N
MW465.24 g/mol
LogP2.79
Rot. Bonds3

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

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 46189380) has the molecular formula C12H15F3IN3O3S and a molecular weight of 465.24 g/mol. Its IUPAC name is 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID46189380
Molecular FormulaC12H15F3IN3O3S
Molecular Weight465.24 g/mol
Exact Mass464.98
IUPAC Name3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I
InChIInChI=1S/C12H15F3IN3O3S/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3
InChIKeyNMRQKRDFSYHFRD-UHFFFAOYSA-N
XLogP2.79
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 46189380) is 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-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]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I.
What is the InChIKey of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is NMRQKRDFSYHFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3IN3O3S/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3.
What are the key properties of 3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 465.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 46189380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).