2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C13H20BrN3O — CID 35763347

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC[C@H](C)C2)c(C)c1Br
InChIInChI=1S/C13H20BrN3O/c1-9-5-4-6-16(7-9)12(18)8-17-11(3)13(14)10(2)15-17/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyVYBGPKKVDVITJE-VIFPVBQESA-N
MW314.23 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 35763347) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID35763347
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC[C@H](C)C2)c(C)c1Br
InChIInChI=1S/C13H20BrN3O/c1-9-5-4-6-16(7-9)12(18)8-17-11(3)13(14)10(2)15-17/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyVYBGPKKVDVITJE-VIFPVBQESA-N
XLogP2.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51390263
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 62129908
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51390178
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43502718
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749759
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 100842100
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 154834841

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 35763347) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone is Cc1nn(CC(=O)N2CCC[C@H](C)C2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is VYBGPKKVDVITJE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-5-4-6-16(7-9)12(18)8-17-11(3)13(14)10(2)15-17/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 314.23 g/mol, XLogP of 2.52, 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-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 35763347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).