1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C14H13F3N2O — CID 102802687

IUPAC1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1nn(C)cc1C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O/c1-9-12(8-19(2)18-9)13(20)7-10-4-3-5-11(6-10)14(15,16)17/h3-6,8H,7H2,1-2H3
InChIKeyWLKLUMABTHTFOC-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.17
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 102802687) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID102802687
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1nn(C)cc1C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O/c1-9-12(8-19(2)18-9)13(20)7-10-4-3-5-11(6-10)14(15,16)17/h3-6,8H,7H2,1-2H3
InChIKeyWLKLUMABTHTFOC-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802701
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1-(2-fluoro-4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966373
1-(5-bromo-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966371
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
1-(2-iodophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966369
2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
CID 158122218
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
1-(3-ethyl-1-methylpyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102811683
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 102802687) is 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1nn(C)cc1C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WLKLUMABTHTFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-9-12(8-19(2)18-9)13(20)7-10-4-3-5-11(6-10)14(15,16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 282.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 102802687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).