1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile

C13H7F6N3O2S — CID 3709872

IUPAC1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6N3O2S/c1-22-11(9(6-20)10(21-22)13(17,18)19)25(23,24)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3
InChIKeyCFZZLHNTYJWQHB-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.16
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile (PubChem CID 3709872) has the molecular formula C13H7F6N3O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile
PubChem CID3709872
Molecular FormulaC13H7F6N3O2S
Molecular Weight383.27 g/mol
Exact Mass383.02
IUPAC Name1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6N3O2S/c1-22-11(9(6-20)10(21-22)13(17,18)19)25(23,24)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3
InChIKeyCFZZLHNTYJWQHB-UHFFFAOYSA-N
XLogP3.16
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile (CID 3709872) is 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile?
The InChIKey is CFZZLHNTYJWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N3O2S/c1-22-11(9(6-20)10(21-22)13(17,18)19)25(23,24)8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile?
1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile has a molecular weight of 383.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfonylpyrazole-4-carbonitrile is sourced from PubChem (CID 3709872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).