1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

C14H13F3N2O — CID 63753318

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyYYDRORLIJMIAIL-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.29
Rot. Bonds3

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 63753318) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID63753318
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyYYDRORLIJMIAIL-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone 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-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)ethanone
CID 607923
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
CID 2113977
(1,3-dimethyl-1H-pyrazol-4-yl)(phenyl)methanone
CID 673348
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
CID 80207
1-benzyl-N-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 2108293
N,1-dibenzyl-3,5-dimethylpyrazole-4-carboxamide
CID 2114899
1-phenyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5887205
1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4962243
5-Chloro-3-(1-methylethyl)-1-(phenylmethyl)-1H-pyrazole-4-carboxaldehyde
CID 15933837
1-(2,4-Difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43797970
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 43797980

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 63753318) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is Cc1nn(Cc2ccccc2)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is YYDRORLIJMIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 282.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 63753318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).