2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone

C12H15BrF3N3O — CID 1242220

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1
InChIInChI=1S/C12H15BrF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3
InChIKeyAAWKEWXYPXFUQV-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.99
Rot. Bonds2

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 1242220) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID1242220
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1
InChIInChI=1S/C12H15BrF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3
InChIKeyAAWKEWXYPXFUQV-UHFFFAOYSA-N
XLogP2.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 1877143
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)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
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
CID 35294398

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 1242220) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is AAWKEWXYPXFUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-9(20)18-5-3-2-4-6-18/h2-7H2,1H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 354.17 g/mol, XLogP of 2.99, 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-piperidin-1-ylethanone is sourced from PubChem (CID 1242220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).