3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine

C9H12F3N3S — CID 130378115

IUPAC3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCSc1n[nH]c2c1CCN(CC(F)(F)F)C2
InChIInChI=1S/C9H12F3N3S/c1-16-8-6-2-3-15(5-9(10,11)12)4-7(6)13-14-8/h2-5H2,1H3,(H,13,14)
InChIKeyWUHIIWLGLGYPCS-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.05
Rot. Bonds2

About 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine

3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine (PubChem CID 130378115) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine.

Molecular Properties

Compound Name3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
PubChem CID130378115
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCSc1n[nH]c2c1CCN(CC(F)(F)F)C2
InChIInChI=1S/C9H12F3N3S/c1-16-8-6-2-3-15(5-9(10,11)12)4-7(6)13-14-8/h2-5H2,1H3,(H,13,14)
InChIKeyWUHIIWLGLGYPCS-UHFFFAOYSA-N
XLogP2.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-C]pyridine
CID 50992800
6-Propan-2-yl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 68211073
3-(Fluoromethyl)-6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 117956506
3-Methyl-6-(3,3,3-trifluoropropyl)-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 118491713
3-Methyl-6-(2,2,2-trifluoroethyl)-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 118491775
6-Methyl-3-(trifluoromethylsulfonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 132002489
5-Methyl-3-(trifluoromethylsulfonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 132002511
3,3,3-Trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 134224717
3,3,3-Trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 134224718
3-Ethylsulfanyl-5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 170244404
(4R)-4-fluoro-3,6-dimethyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 171531668
4-Fluoro-3,6-dimethyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 176992210

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The IUPAC name of 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine (CID 130378115) is 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine.
What is the SMILES notation for 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The canonical SMILES for 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine is CSc1n[nH]c2c1CCN(CC(F)(F)F)C2.
What is the InChIKey of 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The InChIKey is WUHIIWLGLGYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-16-8-6-2-3-15(5-9(10,11)12)4-7(6)13-14-8/h2-5H2,1H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine has a molecular weight of 251.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine is sourced from PubChem (CID 130378115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).