1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone

C18H20F3N3O2 — CID 172811782

IUPAC1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-12(25)14-11-24(16-8-4-5-9-26-16)23-17(14)22-10-13-6-2-3-7-15(13)18(19,20)21/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,22,23)
InChIKeySGTBYXRXDBGUOT-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.42
Rot. Bonds5

About 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone

1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone (PubChem CID 172811782) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone
PubChem CID172811782
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-12(25)14-11-24(16-8-4-5-9-26-16)23-17(14)22-10-13-6-2-3-7-15(13)18(19,20)21/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,22,23)
InChIKeySGTBYXRXDBGUOT-UHFFFAOYSA-N
XLogP4.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone (CID 172811782) is 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone is CC(=O)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone?
The InChIKey is SGTBYXRXDBGUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12(25)14-11-24(16-8-4-5-9-26-16)23-17(14)22-10-13-6-2-3-7-15(13)18(19,20)21/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,22,23).
What are the key properties of 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone?
1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone has a molecular weight of 367.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethanone is sourced from PubChem (CID 172811782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).