2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C13H17BrF3N3O — CID 2861566

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C13H17BrF3N3O/c1-8-5-3-4-6-19(8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3
InChIKeyKUBSZLZCMBSNRN-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.37
Rot. Bonds2

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 2861566) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID2861566
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1C
InChIInChI=1S/C13H17BrF3N3O/c1-8-5-3-4-6-19(8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3
InChIKeyKUBSZLZCMBSNRN-UHFFFAOYSA-N
XLogP3.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-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

Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 1100799
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1244557
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 813465
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-morpholin-4-ylethan-1-one
CID 1100796
1-(Azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 1101549
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1716418
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 35294393

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 2861566) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is KUBSZLZCMBSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-8-5-3-4-6-19(8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 368.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 2861566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).