2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C12H15BrF3N3O2 — CID 2861623

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1
InChIInChI=1S/C12H15BrF3N3O2/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h8H,2-6H2,1H3,(H,17,20)
InChIKeyOXCCUTISGGTGJN-UHFFFAOYSA-N
MW370.17 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2861623) has the molecular formula C12H15BrF3N3O2 and a molecular weight of 370.17 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2861623
Molecular FormulaC12H15BrF3N3O2
Molecular Weight370.17 g/mol
Exact Mass369.03
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1
InChIInChI=1S/C12H15BrF3N3O2/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h8H,2-6H2,1H3,(H,17,20)
InChIKeyOXCCUTISGGTGJN-UHFFFAOYSA-N
XLogP2.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4768711
2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7335205
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71793627
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 19523062
N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530729
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19523268
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 48650609
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7663548
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7663555
N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 163344737

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 2861623) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OXCCUTISGGTGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O2/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h8H,2-6H2,1H3,(H,17,20).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 370.17 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2861623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).