2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone

C11H16BrN3O — CID 39891679

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1Br
InChIInChI=1S/C11H16BrN3O/c1-8-11(12)9(2)15(13-8)7-10(16)14-5-3-4-6-14/h3-7H2,1-2H3
InChIKeyAXPLGYWGAOKUNH-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 39891679) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID39891679
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1Br
InChIInChI=1S/C11H16BrN3O/c1-8-11(12)9(2)15(13-8)7-10(16)14-5-3-4-6-14/h3-7H2,1-2H3
InChIKeyAXPLGYWGAOKUNH-UHFFFAOYSA-N
XLogP1.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 62129908
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
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2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749759
3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 43647185
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418370
2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66402660

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 39891679) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone is Cc1nn(CC(=O)N2CCCC2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is AXPLGYWGAOKUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-11(12)9(2)15(13-8)7-10(16)14-5-3-4-6-14/h3-7H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 286.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 39891679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).