4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile

C13H14ClF3N4O3S — CID 90897729

IUPAC4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1C#N
InChIInChI=1S/C13H14ClF3N4O3S/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-25(22,23)10-4-12(2,7-14)24-20-10/h4,20H,3,6-7H2,1-2H3
InChIKeyRRGMURDIBWQQAN-UHFFFAOYSA-N
MW398.79 g/mol
LogP2.08
Rot. Bonds5

About 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile

4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (PubChem CID 90897729) has the molecular formula C13H14ClF3N4O3S and a molecular weight of 398.79 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
PubChem CID90897729
Molecular FormulaC13H14ClF3N4O3S
Molecular Weight398.79 g/mol
Exact Mass398.04
IUPAC Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1C#N
InChIInChI=1S/C13H14ClF3N4O3S/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-25(22,23)10-4-12(2,7-14)24-20-10/h4,20H,3,6-7H2,1-2H3
InChIKeyRRGMURDIBWQQAN-UHFFFAOYSA-N
XLogP2.08
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile 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-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (CID 90897729) is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1C#N.
What is the InChIKey of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The InChIKey is RRGMURDIBWQQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O3S/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-25(22,23)10-4-12(2,7-14)24-20-10/h4,20H,3,6-7H2,1-2H3.
What are the key properties of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile has a molecular weight of 398.79 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 90897729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).