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

C11H13BrF3N3O — CID 813465

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1
InChIInChI=1S/C11H13BrF3N3O/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-4-2-3-5-17/h2-6H2,1H3
InChIKeyIBDCYNUTWVDZPY-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.60
Rot. Bonds2

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 813465) has the molecular formula C11H13BrF3N3O and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID813465
Molecular FormulaC11H13BrF3N3O
Molecular Weight340.14 g/mol
Exact Mass339.02
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1
InChIInChI=1S/C11H13BrF3N3O/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-4-2-3-5-17/h2-6H2,1H3
InChIKeyIBDCYNUTWVDZPY-UHFFFAOYSA-N
XLogP2.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone
CID 6499850
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1244557
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 1877143
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4770341
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
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 813465) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IBDCYNUTWVDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-4-2-3-5-17/h2-6H2,1H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 340.14 g/mol, XLogP of 2.60, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 813465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).