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

C12H12ClF3N4O3S — CID 88983064

IUPAC4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1C#N
InChIInChI=1S/C12H12ClF3N4O3S/c1-11(6-13)3-9(19-23-11)24(21,22)5-7-8(4-17)20(2)18-10(7)12(14,15)16/h3,5-6H2,1-2H3
InChIKeyVRJSISCUSOAKOO-UHFFFAOYSA-N
MW384.77 g/mol
LogP1.96
Rot. Bonds3

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

4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (PubChem CID 88983064) has the molecular formula C12H12ClF3N4O3S and a molecular weight of 384.77 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
PubChem CID88983064
Molecular FormulaC12H12ClF3N4O3S
Molecular Weight384.77 g/mol
Exact Mass384.03
IUPAC Name4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1C#N
InChIInChI=1S/C12H12ClF3N4O3S/c1-11(6-13)3-9(19-23-11)24(21,22)5-7-8(4-17)20(2)18-10(7)12(14,15)16/h3,5-6H2,1-2H3
InChIKeyVRJSISCUSOAKOO-UHFFFAOYSA-N
XLogP1.96
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (CID 88983064) is 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1C#N.
What is the InChIKey of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The InChIKey is VRJSISCUSOAKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O3S/c1-11(6-13)3-9(19-23-11)24(21,22)5-7-8(4-17)20(2)18-10(7)12(14,15)16/h3,5-6H2,1-2H3.
What are the key properties of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile has a molecular weight of 384.77 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 88983064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).