1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

C10H13F3N2O — CID 18466677

IUPAC1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(C)C)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-6(2)9-4-8(7(3)16)14-15(9)5-10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyNSGBJPDOWSUJKK-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.77
Rot. Bonds3

About 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 18466677) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
PubChem CID18466677
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(C)C)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-6(2)9-4-8(7(3)16)14-15(9)5-10(11,12)13/h4,6H,5H2,1-3H3
InChIKeyNSGBJPDOWSUJKK-UHFFFAOYSA-N
XLogP2.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-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-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 18466677) is 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is CC(=O)c1cc(C(C)C)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
The InChIKey is NSGBJPDOWSUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-6(2)9-4-8(7(3)16)14-15(9)5-10(11,12)13/h4,6H,5H2,1-3H3.
What are the key properties of 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?
1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 234.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 18466677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).