5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole

C17H13F3N2O2S — CID 2806046

IUPAC5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole
SMILESO=S(=O)(n1nccc1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)25(23,24)22-15(11-12-21-22)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H
InChIKeyHTSQHPGEZOAOOG-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.76
Rot. Bonds4

About 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole

5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole (PubChem CID 2806046) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole.

Molecular Properties

Compound Name5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole
PubChem CID2806046
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole
SMILESO=S(=O)(n1nccc1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)25(23,24)22-15(11-12-21-22)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H
InChIKeyHTSQHPGEZOAOOG-UHFFFAOYSA-N
XLogP3.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole?
The IUPAC name of 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole (CID 2806046) is 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole.
What is the SMILES notation for 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole?
The canonical SMILES for 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole is O=S(=O)(n1nccc1C(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole?
The InChIKey is HTSQHPGEZOAOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)25(23,24)22-15(11-12-21-22)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H.
What are the key properties of 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole?
5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole has a molecular weight of 366.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-1-(trifluoromethylsulfonyl)pyrazole is sourced from PubChem (CID 2806046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).