1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone

C14H13F3N2O — CID 172877584

IUPAC1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C)c1
InChIInChI=1S/C14H13F3N2O/c1-9-5-11(10(2)20)3-4-13(9)12-6-18-19(7-12)8-14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyGBLVXGSRHTWJCD-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.62
Rot. Bonds3

About 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone

1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone (PubChem CID 172877584) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone
PubChem CID172877584
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C)c1
InChIInChI=1S/C14H13F3N2O/c1-9-5-11(10(2)20)3-4-13(9)12-6-18-19(7-12)8-14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyGBLVXGSRHTWJCD-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone
CID 172877582
4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
CID 162677627
4-(2-bromo-4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 135205319
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
[2-fluoro-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanol
CID 171364630
lithium 1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
CID 171808216
3-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzoic acid
CID 171361724
[2-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanol
CID 164885241
2-[4-(4-methoxy-2-methylphenyl)pyrazol-1-yl]ethanol
CID 56716387
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 168993532
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone (CID 172877584) is 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone?
The InChIKey is GBLVXGSRHTWJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-9-5-11(10(2)20)3-4-13(9)12-6-18-19(7-12)8-14(15,16)17/h3-7H,8H2,1-2H3.
What are the key properties of 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone?
1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone has a molecular weight of 282.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 172877584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).