5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C16H18F3N3O2S — CID 31162343

IUPAC5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1
InChIInChI=1S/C16H18F3N3O2S/c1-3-25(23,24)22-8-7-14-12(9-22)15(21-20-14)11-5-4-6-13(10(11)2)16(17,18)19/h4-6H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyGPAXEMFPEYJTAO-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.11
Rot. Bonds3

About 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 31162343) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID31162343
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCS(=O)(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1
InChIInChI=1S/C16H18F3N3O2S/c1-3-25(23,24)22-8-7-14-12(9-22)15(21-20-14)11-5-4-6-13(10(11)2)16(17,18)19/h4-6H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyGPAXEMFPEYJTAO-UHFFFAOYSA-N
XLogP3.11
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 31162343) is 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CCS(=O)(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1.
What is the InChIKey of 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is GPAXEMFPEYJTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-3-25(23,24)22-8-7-14-12(9-22)15(21-20-14)11-5-4-6-13(10(11)2)16(17,18)19/h4-6H,3,7-9H2,1-2H3,(H,20,21).
What are the key properties of 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 373.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 31162343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).