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

C14H14F3N3O2S — CID 12072030

IUPAC5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C14H14F3N3O2S/c1-23(21,22)20-7-6-12-11(8-20)13(19-18-12)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyIJXWCLGGHOLJGH-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.41
Rot. Bonds2

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

5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 12072030) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID12072030
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C14H14F3N3O2S/c1-23(21,22)20-7-6-12-11(8-20)13(19-18-12)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyIJXWCLGGHOLJGH-UHFFFAOYSA-N
XLogP2.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 12072030) is 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CS(=O)(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is IJXWCLGGHOLJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-23(21,22)20-7-6-12-11(8-20)13(19-18-12)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 345.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 12072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).