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

C12H13F3N4O3S — CID 90778456

IUPAC4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1C#N
InChIInChI=1S/C12H13F3N4O3S/c1-11(2)4-9(18-22-11)23(20,21)6-7-8(5-16)19(3)17-10(7)12(13,14)15/h4,18H,6H2,1-3H3
InChIKeyZDCQUMHKXVLYSH-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.38
Rot. Bonds3

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

4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (PubChem CID 90778456) has the molecular formula C12H13F3N4O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
PubChem CID90778456
Molecular FormulaC12H13F3N4O3S
Molecular Weight350.32 g/mol
Exact Mass350.07
IUPAC Name4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1C#N
InChIInChI=1S/C12H13F3N4O3S/c1-11(2)4-9(18-22-11)23(20,21)6-7-8(5-16)19(3)17-10(7)12(13,14)15/h4,18H,6H2,1-3H3
InChIKeyZDCQUMHKXVLYSH-UHFFFAOYSA-N
XLogP1.38
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The IUPAC name of 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (CID 90778456) is 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1C#N.
What is the InChIKey of 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The InChIKey is ZDCQUMHKXVLYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3S/c1-11(2)4-9(18-22-11)23(20,21)6-7-8(5-16)19(3)17-10(7)12(13,14)15/h4,18H,6H2,1-3H3.
What are the key properties of 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile has a molecular weight of 350.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 90778456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).