methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate

C14H10F3N3O4S — CID 1478621

IUPACmethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10F3N3O4S/c1-20-12(9(7-18)11(19-20)14(15,16)17)25(22,23)10-6-4-3-5-8(10)13(21)24-2/h3-6H,1-2H3
InChIKeyFFJLSUNNJCNZFS-UHFFFAOYSA-N
MW373.31 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate

methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate (PubChem CID 1478621) has the molecular formula C14H10F3N3O4S and a molecular weight of 373.31 g/mol. Its IUPAC name is methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
PubChem CID1478621
Molecular FormulaC14H10F3N3O4S
Molecular Weight373.31 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10F3N3O4S/c1-20-12(9(7-18)11(19-20)14(15,16)17)25(22,23)10-6-4-3-5-8(10)13(21)24-2/h3-6H,1-2H3
InChIKeyFFJLSUNNJCNZFS-UHFFFAOYSA-N
XLogP1.93
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate (CID 1478621) is methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
The InChIKey is FFJLSUNNJCNZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4S/c1-20-12(9(7-18)11(19-20)14(15,16)17)25(22,23)10-6-4-3-5-8(10)13(21)24-2/h3-6H,1-2H3.
What are the key properties of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate?
methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate has a molecular weight of 373.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylbenzoate is sourced from PubChem (CID 1478621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).