1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H16F3N3O2 — CID 63763093

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-3-4-18(17-11)7-12(21)19-8-1-2-9(19)6-10(20)5-8/h3-4,8-10,20H,1-2,5-7H2
InChIKeyLMTOUMHUAAZOCX-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.42
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 63763093) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID63763093
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-3-4-18(17-11)7-12(21)19-8-1-2-9(19)6-10(20)5-8/h3-4,8-10,20H,1-2,5-7H2
InChIKeyLMTOUMHUAAZOCX-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 63763093) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is LMTOUMHUAAZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11-3-4-18(17-11)7-12(21)19-8-1-2-9(19)6-10(20)5-8/h3-4,8-10,20H,1-2,5-7H2.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 303.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 63763093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).