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

C13H17BrF3N3O — CID 51390263

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C13H17BrF3N3O/c1-8-4-3-5-19(6-8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeySECFMUMQWXLCNL-MRVPVSSYSA-N
MW368.20 g/mol
LogP3.23
Rot. Bonds2

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 51390263) 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-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID51390263
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C13H17BrF3N3O/c1-8-4-3-5-19(6-8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeySECFMUMQWXLCNL-MRVPVSSYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 35763347
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51390178
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527479
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 143061684
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 19523062
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
CID 142843212
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43502718

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 51390263) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is SECFMUMQWXLCNL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-8-4-3-5-19(6-8)10(21)7-20-9(2)11(14)12(18-20)13(15,16)17/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 368.20 g/mol, XLogP of 3.23, 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-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51390263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).