1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one

C15H16F3N3O — CID 138471631

IUPAC1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
SMILESCC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCNC2
InChIInChI=1S/C15H16F3N3O/c1-9(10-4-2-3-5-12(10)15(16,17)18)21-13-6-7-19-8-11(13)14(22)20-21/h2-5,9,19H,6-8H2,1H3,(H,20,22)
InChIKeyWLXXKXQRIWXSKZ-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.45
Rot. Bonds2

About 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one

1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 138471631) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
PubChem CID138471631
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
SMILESCC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCNC2
InChIInChI=1S/C15H16F3N3O/c1-9(10-4-2-3-5-12(10)15(16,17)18)21-13-6-7-19-8-11(13)14(22)20-21/h2-5,9,19H,6-8H2,1H3,(H,20,22)
InChIKeyWLXXKXQRIWXSKZ-UHFFFAOYSA-N
XLogP2.45
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one with MolForge

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Related Compounds

US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 251
CID 154825928
4,5-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20362000
5-methyl-2-[1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20570966
5-ethyl-2-[1-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20570977
4,5-dimethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 22769188
1,4-Dimethyl-3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-ol
CID 118538227
5-Benzyl-7,7-difluoro-1,2,4,6-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 129947404
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471524
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471528
2-Methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471610

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one (CID 138471631) is 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one is CC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCNC2.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is WLXXKXQRIWXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-9(10-4-2-3-5-12(10)15(16,17)18)21-13-6-7-19-8-11(13)14(22)20-21/h2-5,9,19H,6-8H2,1H3,(H,20,22).
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one?
1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 311.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).